Entering Link 1 = C:\G09W\l1.exe PID= 208. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 08-Dec-2011 ****************************************** %mem=250MB %chk=\\icfs7.cc.ic.ac.uk\lkr09\Lab stuff\Computational lab\Module 3\Gauche\lkr_g auche5.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; --------------------- Gauche 5 optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.9612 -1.11092 -0.31344 C 0.38426 -0.9522 0.41877 H -1.46494 -1.98182 0.05083 H -0.78563 -1.21365 -1.36393 H 0.20869 -0.84947 1.46926 H 0.99093 -1.81554 0.24131 C -1.83435 0.13164 -0.05802 C -1.37015 1.13705 0.72317 H -2.80752 0.20117 -0.49734 H -1.97682 2.00039 0.90064 H -0.39698 1.06752 1.16248 C 1.10926 0.30124 -0.1055 C 2.46367 0.34693 -0.11366 H 0.54363 1.13606 -0.46332 H 2.9674 1.21783 -0.47793 H 3.0293 -0.48789 0.24416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(2,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4713 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.4713 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4713 estimate D2E/DX2 ! ! A9 A(1,2,12) 109.4713 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.4712 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(2,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(2,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -60.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 60.0 estimate D2E/DX2 ! ! D3 D(3,1,2,12) -180.0 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -180.0 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -60.0 estimate D2E/DX2 ! ! D6 D(4,1,2,12) 60.0 estimate D2E/DX2 ! ! D7 D(7,1,2,5) 60.0 estimate D2E/DX2 ! ! D8 D(7,1,2,6) -180.0 estimate D2E/DX2 ! ! D9 D(7,1,2,12) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -0.49 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 179.5101 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 119.51 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -60.4899 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -120.49 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 59.5101 estimate D2E/DX2 ! ! D16 D(1,2,12,13) -150.0 estimate D2E/DX2 ! ! D17 D(1,2,12,14) 30.0 estimate D2E/DX2 ! ! D18 D(5,2,12,13) 89.9999 estimate D2E/DX2 ! ! D19 D(5,2,12,14) -90.0 estimate D2E/DX2 ! ! D20 D(6,2,12,13) -29.9999 estimate D2E/DX2 ! ! D21 D(6,2,12,14) 150.0001 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -180.0 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 0.0 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.0 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 179.9999 estimate D2E/DX2 ! ! D26 D(2,12,13,15) 180.0 estimate D2E/DX2 ! ! D27 D(2,12,13,16) 0.0001 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -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 -0.961203 -1.110923 -0.313443 2 6 0 0.384257 -0.952199 0.418774 3 1 0 -1.464940 -1.981818 0.050825 4 1 0 -0.785632 -1.213653 -1.363930 5 1 0 0.208687 -0.849469 1.469261 6 1 0 0.990925 -1.815541 0.241305 7 6 0 -1.834350 0.131644 -0.058020 8 6 0 -1.370154 1.137048 0.723165 9 1 0 -2.807524 0.201167 -0.497336 10 1 0 -1.976822 2.000390 0.900635 11 1 0 -0.396980 1.067525 1.162482 12 6 0 1.109262 0.301239 -0.105499 13 6 0 2.463666 0.346933 -0.113664 14 1 0 0.543626 1.136057 -0.463320 15 1 0 2.967403 1.217828 -0.477932 16 1 0 3.029302 -0.487886 0.244155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539999 0.000000 3 H 1.070000 2.148262 0.000000 4 H 1.070001 2.148263 1.747303 0.000000 5 H 2.148263 1.070001 2.468846 3.024611 0.000000 6 H 2.148263 1.070000 2.468847 2.468847 1.747303 7 C 1.540000 2.514809 2.148263 2.148263 2.732978 8 C 2.509018 2.745099 3.191920 3.197410 2.644929 9 H 2.272509 3.515249 2.620770 2.615483 3.750849 10 H 3.490808 3.811124 4.103923 4.108195 3.636135 11 H 2.691159 2.289698 3.416842 3.426015 2.033669 12 C 2.514810 1.540000 3.444315 2.732978 2.148263 13 C 3.727598 2.509019 4.569911 3.815302 3.003658 14 H 2.708485 2.272510 3.744306 2.845903 2.790944 15 H 4.569911 3.490808 5.492084 4.558768 3.959267 16 H 4.077158 2.691160 4.739981 4.203141 3.096368 6 7 8 9 10 6 H 0.000000 7 C 3.444315 0.000000 8 C 3.811124 1.355200 0.000000 9 H 4.363590 1.070000 2.105119 0.000000 10 H 4.878890 2.105120 1.070000 2.425200 0.000000 11 H 3.329702 2.105120 1.070001 3.052261 1.853295 12 C 2.148263 2.948876 2.744589 3.937609 3.663787 13 C 2.640315 4.303764 4.002842 5.287144 4.845684 14 H 3.067328 2.613022 2.251733 3.479279 2.993343 15 H 3.691219 4.940947 4.501507 5.863766 5.192129 16 H 2.432623 4.912254 4.714348 5.923946 5.628833 11 12 13 14 15 11 H 0.000000 12 C 2.112755 0.000000 13 C 3.214202 1.355199 0.000000 14 H 1.879540 1.070000 2.105120 0.000000 15 H 3.746014 2.105120 1.070000 2.425200 0.000000 16 H 3.873246 2.105120 1.070001 3.052261 1.853295 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.918494 1.145989 -0.237499 2 6 0 -0.389781 0.832605 0.512037 3 1 0 1.438366 1.933792 0.266485 4 1 0 0.692174 1.450875 -1.237862 5 1 0 -0.163463 0.527718 1.512400 6 1 0 -1.005226 1.707552 0.536442 7 6 0 1.804273 -0.113281 -0.272623 8 6 0 1.379479 -1.257186 0.316952 9 1 0 2.755113 -0.085057 -0.762526 10 1 0 1.994924 -2.132133 0.292548 11 1 0 0.428639 -1.285410 0.806856 12 6 0 -1.138009 -0.301243 -0.213322 13 6 0 -2.491172 -0.358700 -0.166287 14 1 0 -0.589488 -1.043681 -0.754443 15 1 0 -3.011045 -1.146503 -0.670271 16 1 0 -3.039694 0.383740 0.374831 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5410807 2.3882139 1.9297219 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 223.9282991154 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state 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=4687201. SCF Done: E(RHF) = -231.665151659 A.U. after 12 cycles Convg = 0.6643D-08 -V/T = 2.0019 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17835 -11.17002 -11.16721 -11.16477 -11.15774 Alpha occ. eigenvalues -- -11.15587 -1.10464 -1.03069 -0.96899 -0.87414 Alpha occ. eigenvalues -- -0.76366 -0.74595 -0.66660 -0.62539 -0.60994 Alpha occ. eigenvalues -- -0.58520 -0.54528 -0.53453 -0.50291 -0.47182 Alpha occ. eigenvalues -- -0.46511 -0.35709 -0.34491 Alpha virt. eigenvalues -- 0.17156 0.18914 0.28481 0.30699 0.31261 Alpha virt. eigenvalues -- 0.32904 0.33742 0.35561 0.37738 0.38194 Alpha virt. eigenvalues -- 0.39678 0.40532 0.42236 0.49915 0.50939 Alpha virt. eigenvalues -- 0.57080 0.60178 0.87818 0.93140 0.94230 Alpha virt. eigenvalues -- 0.97634 1.00424 1.02448 1.03218 1.06005 Alpha virt. eigenvalues -- 1.06662 1.08938 1.10624 1.11323 1.15403 Alpha virt. eigenvalues -- 1.18958 1.22922 1.31558 1.33408 1.34115 Alpha virt. eigenvalues -- 1.36667 1.38517 1.39686 1.43455 1.44970 Alpha virt. eigenvalues -- 1.45467 1.50795 1.60533 1.67632 1.69813 Alpha virt. eigenvalues -- 1.76000 1.82317 2.02572 2.06790 2.25427 Alpha virt. eigenvalues -- 2.64647 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.443402 0.252429 0.388433 0.380631 -0.047043 -0.038451 2 C 0.252429 5.466581 -0.040397 -0.043212 0.385176 0.398754 3 H 0.388433 -0.040397 0.491508 -0.023678 -0.001772 -0.001843 4 H 0.380631 -0.043212 -0.023678 0.498228 0.003407 -0.000866 5 H -0.047043 0.385176 -0.001772 0.003407 0.496261 -0.020768 6 H -0.038451 0.398754 -0.001843 -0.000866 -0.020768 0.468647 7 C 0.274029 -0.081097 -0.044689 -0.046866 -0.001022 0.003348 8 C -0.080407 -0.017495 0.001443 0.001516 0.000057 0.000222 9 H -0.030672 0.002050 -0.000535 -0.000456 -0.000012 -0.000023 10 H 0.002642 0.000107 -0.000054 -0.000049 0.000001 -0.000001 11 H -0.001785 -0.007465 -0.000080 0.000191 -0.000055 0.000344 12 C -0.091797 0.269718 0.003983 -0.000072 -0.049541 -0.042281 13 C 0.002505 -0.081911 -0.000033 0.000040 -0.001443 -0.000920 14 H -0.002376 -0.030931 0.000042 0.000257 0.001270 0.001324 15 H -0.000079 0.002625 0.000000 -0.000004 -0.000067 0.000065 16 H 0.000012 -0.000999 -0.000001 0.000014 0.000320 0.001472 7 8 9 10 11 12 1 C 0.274029 -0.080407 -0.030672 0.002642 -0.001785 -0.091797 2 C -0.081097 -0.017495 0.002050 0.000107 -0.007465 0.269718 3 H -0.044689 0.001443 -0.000535 -0.000054 -0.000080 0.003983 4 H -0.046866 0.001516 -0.000456 -0.000049 0.000191 -0.000072 5 H -0.001022 0.000057 -0.000012 0.000001 -0.000055 -0.049541 6 H 0.003348 0.000222 -0.000023 -0.000001 0.000344 -0.042281 7 C 5.287562 0.528005 0.402920 -0.048293 -0.053752 -0.003905 8 C 0.528005 5.292308 -0.040352 0.395706 0.408103 -0.025119 9 H 0.402920 -0.040352 0.442500 -0.001551 0.001758 -0.000070 10 H -0.048293 0.395706 -0.001551 0.454722 -0.017933 0.000343 11 H -0.053752 0.408103 0.001758 -0.017933 0.455758 -0.017197 12 C -0.003905 -0.025119 -0.000070 0.000343 -0.017197 5.375702 13 C 0.000200 0.000576 0.000001 -0.000001 0.000928 0.538909 14 H 0.001335 -0.008792 -0.000067 0.000580 -0.011118 0.401062 15 H 0.000004 -0.000011 0.000000 0.000000 0.000024 -0.052016 16 H -0.000004 -0.000023 0.000000 0.000000 -0.000036 -0.055213 13 14 15 16 1 C 0.002505 -0.002376 -0.000079 0.000012 2 C -0.081911 -0.030931 0.002625 -0.000999 3 H -0.000033 0.000042 0.000000 -0.000001 4 H 0.000040 0.000257 -0.000004 0.000014 5 H -0.001443 0.001270 -0.000067 0.000320 6 H -0.000920 0.001324 0.000065 0.001472 7 C 0.000200 0.001335 0.000004 -0.000004 8 C 0.000576 -0.008792 -0.000011 -0.000023 9 H 0.000001 -0.000067 0.000000 0.000000 10 H -0.000001 0.000580 0.000000 0.000000 11 H 0.000928 -0.011118 0.000024 -0.000036 12 C 0.538909 0.401062 -0.052016 -0.055213 13 C 5.209618 -0.035645 0.395379 0.400042 14 H -0.035645 0.419791 -0.001085 0.001855 15 H 0.395379 -0.001085 0.465830 -0.019111 16 H 0.400042 0.001855 -0.019111 0.468356 Mulliken atomic charges: 1 1 C -0.451474 2 C -0.473932 3 H 0.227675 4 H 0.230919 5 H 0.235233 6 H 0.230977 7 C -0.217776 8 C -0.455737 9 H 0.224509 10 H 0.213783 11 H 0.242316 12 C -0.252506 13 C -0.428245 14 H 0.262499 15 H 0.208445 16 H 0.203314 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007120 2 C -0.007722 7 C 0.006733 8 C 0.000362 12 C 0.009993 13 C -0.016485 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 681.8532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3206 Y= 0.3359 Z= -0.0269 Tot= 0.4651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3556 YY= -37.4684 ZZ= -40.6548 XY= -0.1337 XZ= -1.5578 YZ= 0.8185 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4707 YY= 1.3579 ZZ= -1.8286 XY= -0.1337 XZ= -1.5578 YZ= 0.8185 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1069 YYY= -0.1577 ZZZ= 0.4737 XYY= 1.3276 XXY= -0.4266 XXZ= -3.4534 XZZ= 0.4853 YZZ= 1.1175 YYZ= 0.1317 XYZ= -2.8987 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -592.2784 YYYY= -228.1372 ZZZZ= -87.6468 XXXY= -1.5360 XXXZ= -13.9961 YYYX= -5.4887 YYYZ= 2.0670 ZZZX= -3.6364 ZZZY= 0.1310 XXYY= -133.7823 XXZZ= -125.0166 YYZZ= -54.2472 XXYZ= 8.6415 YYXZ= 3.5293 ZZXY= 2.8038 N-N= 2.239282991154D+02 E-N=-9.860283965903D+02 KE= 2.312231176550D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005887816 0.021672450 0.013479136 2 6 -0.004803155 0.018530927 -0.021466373 3 1 -0.006708785 -0.009831371 0.000689794 4 1 0.000605757 -0.003151849 -0.010942943 5 1 -0.001184921 -0.003367796 0.010093239 6 1 0.006706604 -0.006490630 0.000374861 7 6 0.028348535 0.024903995 0.030888669 8 6 -0.034815178 -0.032357003 -0.021882870 9 1 -0.001506621 -0.002417163 -0.003275055 10 1 0.001125368 0.003146589 0.003171269 11 1 -0.013309646 0.010470205 0.007604590 12 6 0.068211456 -0.018206479 -0.002472475 13 6 -0.053178824 0.002948020 -0.001778655 14 1 0.004900936 -0.006190810 -0.004846198 15 1 0.005515875 -0.000449282 0.000239482 16 1 0.005980415 0.000790198 0.000123531 ------------------------------------------------------------------- Cartesian Forces: Max 0.068211456 RMS 0.017953112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.084550775 RMS 0.020279295 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=-9.89918432D-02 EMin= 2.36818759D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.614 Iteration 1 RMS(Cart)= 0.29393304 RMS(Int)= 0.01676270 Iteration 2 RMS(Cart)= 0.03044483 RMS(Int)= 0.00099633 Iteration 3 RMS(Cart)= 0.00061750 RMS(Int)= 0.00096175 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00096175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.01742 0.00000 0.02786 0.02786 2.93804 R2 2.02201 0.01140 0.00000 0.01485 0.01485 2.03686 R3 2.02201 0.01115 0.00000 0.01453 0.01453 2.03654 R4 2.91018 0.01719 0.00000 0.02749 0.02749 2.93766 R5 2.02201 0.00978 0.00000 0.01275 0.01275 2.03476 R6 2.02201 0.00898 0.00000 0.01170 0.01170 2.03371 R7 2.91018 0.00059 0.00000 0.00094 0.00094 2.91112 R8 2.56096 -0.03640 0.00000 -0.03504 -0.03504 2.52592 R9 2.02201 0.00256 0.00000 0.00333 0.00333 2.02534 R10 2.02201 0.00243 0.00000 0.00316 0.00316 2.02517 R11 2.02201 -0.00966 0.00000 -0.01260 -0.01260 2.00941 R12 2.56096 -0.04154 0.00000 -0.03998 -0.03998 2.52098 R13 2.02201 -0.00580 0.00000 -0.00756 -0.00756 2.01445 R14 2.02201 0.00215 0.00000 0.00280 0.00280 2.02481 R15 2.02201 0.00259 0.00000 0.00337 0.00337 2.02538 A1 1.91063 -0.01233 0.00000 -0.01533 -0.01346 1.89717 A2 1.91063 -0.03089 0.00000 -0.05874 -0.06117 1.84947 A3 1.91063 0.08455 0.00000 0.16985 0.16975 2.08038 A4 1.91063 0.00942 0.00000 -0.00480 -0.00716 1.90347 A5 1.91063 -0.03844 0.00000 -0.08603 -0.08675 1.82388 A6 1.91063 -0.01231 0.00000 -0.00494 -0.00539 1.90524 A7 1.91063 -0.01207 0.00000 -0.01407 -0.01652 1.89411 A8 1.91063 -0.00675 0.00000 -0.01827 -0.01709 1.89355 A9 1.91063 0.03694 0.00000 0.07476 0.07408 1.98472 A10 1.91063 0.00320 0.00000 -0.00567 -0.00563 1.90501 A11 1.91063 0.00395 0.00000 0.03287 0.03171 1.94234 A12 1.91063 -0.02527 0.00000 -0.06963 -0.06870 1.84193 A13 2.09440 0.07140 0.00000 0.13749 0.13724 2.23164 A14 2.09440 -0.03910 0.00000 -0.07683 -0.07707 2.01733 A15 2.09439 -0.03229 0.00000 -0.06066 -0.06092 2.03348 A16 2.09440 -0.00448 0.00000 -0.01062 -0.01076 2.08363 A17 2.09439 0.01674 0.00000 0.03971 0.03957 2.13397 A18 2.09439 -0.01226 0.00000 -0.02909 -0.02923 2.06516 A19 2.09440 0.00752 0.00000 0.01448 0.01446 2.10886 A20 2.09439 -0.00164 0.00000 -0.00221 -0.00223 2.09217 A21 2.09440 -0.00588 0.00000 -0.01228 -0.01230 2.08210 A22 2.09440 0.00322 0.00000 0.00763 0.00763 2.10202 A23 2.09440 0.00389 0.00000 0.00923 0.00923 2.10362 A24 2.09439 -0.00711 0.00000 -0.01686 -0.01686 2.07754 D1 -1.04720 -0.00437 0.00000 -0.03674 -0.03717 -1.08436 D2 1.04720 -0.01198 0.00000 -0.06348 -0.06370 0.98350 D3 -3.14159 -0.02443 0.00000 -0.11417 -0.11450 3.02709 D4 -3.14159 0.01056 0.00000 0.01450 0.01355 -3.12804 D5 -1.04720 0.00295 0.00000 -0.01224 -0.01298 -1.06018 D6 1.04720 -0.00950 0.00000 -0.06293 -0.06378 0.98341 D7 1.04720 -0.00722 0.00000 -0.04748 -0.04641 1.00079 D8 -3.14159 -0.01483 0.00000 -0.07422 -0.07294 3.06865 D9 -1.04720 -0.02728 0.00000 -0.12491 -0.12374 -1.17094 D10 -0.00855 -0.01505 0.00000 -0.07669 -0.07392 -0.08247 D11 3.13304 -0.00719 0.00000 -0.03324 -0.03061 3.10243 D12 2.08584 -0.00191 0.00000 -0.04414 -0.04611 2.03974 D13 -1.05575 0.00595 0.00000 -0.00068 -0.00280 -1.05854 D14 -2.10295 -0.02146 0.00000 -0.10573 -0.10632 -2.20927 D15 1.03865 -0.01359 0.00000 -0.06228 -0.06301 0.97564 D16 -2.61799 0.00270 0.00000 0.01541 0.01684 -2.60116 D17 0.52360 0.00041 0.00000 0.00276 0.00416 0.52776 D18 1.57080 -0.00756 0.00000 -0.03327 -0.03428 1.53651 D19 -1.57080 -0.00984 0.00000 -0.04592 -0.04697 -1.61776 D20 -0.52360 0.00158 0.00000 -0.00382 -0.00418 -0.52778 D21 2.61800 -0.00071 0.00000 -0.01647 -0.01686 2.60113 D22 -3.14159 0.00456 0.00000 0.02478 0.02488 -3.11671 D23 0.00000 -0.00197 0.00000 -0.00708 -0.00698 -0.00698 D24 0.00000 -0.00331 0.00000 -0.01867 -0.01878 -0.01878 D25 3.14159 -0.00983 0.00000 -0.05054 -0.05064 3.09095 D26 3.14159 -0.00114 0.00000 -0.00631 -0.00629 3.13530 D27 0.00000 -0.00147 0.00000 -0.00793 -0.00791 -0.00791 D28 0.00000 0.00115 0.00000 0.00634 0.00632 0.00632 D29 -3.14159 0.00082 0.00000 0.00472 0.00470 -3.13689 Item Value Threshold Converged? Maximum Force 0.084551 0.000450 NO RMS Force 0.020279 0.000300 NO Maximum Displacement 1.210972 0.001800 NO RMS Displacement 0.308273 0.001200 NO Predicted change in Energy=-5.033985D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911797 -0.972128 -0.263113 2 6 0 0.497260 -0.889085 0.388718 3 1 0 -1.401665 -1.866701 0.085529 4 1 0 -0.743133 -1.054038 -1.324365 5 1 0 0.376699 -0.819497 1.456429 6 1 0 1.036357 -1.790014 0.152305 7 6 0 -1.939098 0.163582 0.004140 8 6 0 -1.807363 1.213549 0.820763 9 1 0 -2.878204 0.067027 -0.503241 10 1 0 -2.617640 1.907976 0.919281 11 1 0 -0.932401 1.373190 1.403549 12 6 0 1.363395 0.264107 -0.152664 13 6 0 2.691646 0.153368 -0.208877 14 1 0 0.899516 1.159386 -0.498565 15 1 0 3.287623 0.957197 -0.591951 16 1 0 3.178328 -0.739575 0.129522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554742 0.000000 3 H 1.077860 2.157214 0.000000 4 H 1.077688 2.121423 1.755530 0.000000 5 H 2.154146 1.076746 2.477616 3.006966 0.000000 6 H 2.153326 1.076192 2.440142 2.426685 1.754363 7 C 1.554545 2.681762 2.101786 2.162835 2.904910 8 C 2.598848 3.149447 3.192663 3.297895 3.050815 9 H 2.237020 3.619875 2.503222 2.547461 3.901362 10 H 3.550065 4.219912 4.052398 4.161881 4.085793 11 H 2.877274 2.862115 3.529062 3.656333 2.554293 12 C 2.591713 1.540499 3.498948 2.747335 2.176453 13 C 3.775512 2.501832 4.574117 3.807867 3.013086 14 H 2.807071 2.268329 3.846272 2.877410 2.830427 15 H 4.633094 3.486632 5.515687 4.563824 3.978188 16 H 4.115503 2.697714 4.716851 4.194107 3.100998 6 7 8 9 10 6 H 0.000000 7 C 3.562558 0.000000 8 C 4.189865 1.336660 0.000000 9 H 4.382023 1.071764 2.052852 0.000000 10 H 5.255006 2.083463 1.071674 2.341059 0.000000 11 H 3.930328 2.105929 1.063336 3.021268 1.833178 12 C 2.102231 3.307741 3.450030 4.260623 4.438470 13 C 2.578211 4.635652 4.735528 5.578291 5.704377 14 H 3.023462 3.049930 3.011770 3.932485 3.865367 15 H 3.628951 5.320128 5.293426 6.230385 6.169274 16 H 2.385787 5.198025 5.399039 6.142685 6.420786 11 12 13 14 15 11 H 0.000000 12 C 2.987063 0.000000 13 C 4.149892 1.334044 0.000000 14 H 2.649467 1.066000 2.075505 0.000000 15 H 4.686542 2.091889 1.071483 2.398470 0.000000 16 H 4.794269 2.093082 1.071784 3.032084 1.847026 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752407 1.111182 -0.206858 2 6 0 -0.562808 0.706307 0.516680 3 1 0 1.178091 1.961701 0.300284 4 1 0 0.464628 1.403435 -1.203443 5 1 0 -0.323219 0.418377 1.526173 6 1 0 -1.216980 1.560560 0.539056 7 6 0 1.917565 0.085646 -0.292255 8 6 0 1.985827 -1.126905 0.266061 9 1 0 2.782010 0.411458 -0.835634 10 1 0 2.871461 -1.716292 0.136600 11 1 0 1.199512 -1.522167 0.862852 12 6 0 -1.353266 -0.399816 -0.207755 13 6 0 -2.684198 -0.450431 -0.132031 14 1 0 -0.835673 -1.129479 -0.787449 15 1 0 -3.228116 -1.219196 -0.643137 16 1 0 -3.224879 0.275712 0.441643 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1661696 1.8988061 1.6289322 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 216.1179173024 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.682531706 A.U. after 13 cycles Convg = 0.2888D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005172237 0.015716527 0.005011022 2 6 -0.008394209 0.021234153 -0.008724099 3 1 0.000662578 -0.008904945 -0.002088424 4 1 -0.006343550 -0.001888048 -0.006724610 5 1 0.002812681 0.001679218 0.006234281 6 1 -0.001844915 -0.007840584 0.003029770 7 6 0.020613959 0.013882702 0.016691239 8 6 -0.005071541 -0.026942466 -0.018820857 9 1 -0.000114971 -0.004638099 -0.006036541 10 1 0.001065396 0.002464881 0.002683027 11 1 0.005849335 0.003808014 0.003286996 12 6 0.021672615 -0.016690004 0.006255200 13 6 -0.027542621 0.005989392 -0.000685386 14 1 -0.006853480 0.003287465 0.000108225 15 1 0.004054412 -0.001310338 0.000682744 16 1 0.004606547 0.000152132 -0.000902588 ------------------------------------------------------------------- Cartesian Forces: Max 0.027542621 RMS 0.010214272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023905749 RMS 0.006854229 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.74D-02 DEPred=-5.03D-02 R= 3.45D-01 Trust test= 3.45D-01 RLast= 4.08D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00289 0.01209 0.01256 Eigenvalues --- 0.02681 0.02681 0.02683 0.02704 0.03411 Eigenvalues --- 0.04161 0.05337 0.05440 0.09320 0.10160 Eigenvalues --- 0.12952 0.13674 0.15770 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16115 0.21692 0.22032 Eigenvalues --- 0.22078 0.27287 0.28472 0.28519 0.36718 Eigenvalues --- 0.36922 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.50903 Eigenvalues --- 0.53452 0.57313 RFO step: Lambda=-7.93872065D-03 EMin= 2.36789301D-03 Quartic linear search produced a step of -0.24382. Iteration 1 RMS(Cart)= 0.13990334 RMS(Int)= 0.00803027 Iteration 2 RMS(Cart)= 0.01038442 RMS(Int)= 0.00031685 Iteration 3 RMS(Cart)= 0.00006103 RMS(Int)= 0.00031392 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00031392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93804 -0.00755 -0.00679 -0.00047 -0.00726 2.93078 R2 2.03686 0.00641 -0.00362 0.02339 0.01977 2.05663 R3 2.03654 0.00577 -0.00354 0.02188 0.01833 2.05487 R4 2.93766 -0.02349 -0.00670 -0.04216 -0.04886 2.88880 R5 2.03476 0.00598 -0.00311 0.02102 0.01791 2.05267 R6 2.03371 0.00497 -0.00285 0.01827 0.01542 2.04913 R7 2.91112 -0.01062 -0.00023 -0.02696 -0.02719 2.88393 R8 2.52592 -0.02391 0.00854 -0.05892 -0.05038 2.47554 R9 2.02534 0.00338 -0.00081 0.00913 0.00832 2.03366 R10 2.02517 0.00104 -0.00077 0.00432 0.00355 2.02872 R11 2.00941 0.00719 0.00307 0.00547 0.00854 2.01795 R12 2.52098 -0.01916 0.00975 -0.05593 -0.04619 2.47479 R13 2.01445 0.00571 0.00184 0.00608 0.00792 2.02237 R14 2.02481 0.00103 -0.00068 0.00405 0.00336 2.02817 R15 2.02538 0.00168 -0.00082 0.00576 0.00494 2.03032 A1 1.89717 0.00254 0.00328 -0.00409 -0.00127 1.89591 A2 1.84947 0.01192 0.01491 0.00582 0.02134 1.87081 A3 2.08038 -0.02082 -0.04139 0.04016 -0.00120 2.07918 A4 1.90347 -0.00541 0.00175 -0.01476 -0.01245 1.89102 A5 1.82388 0.01031 0.02115 -0.00864 0.01268 1.83656 A6 1.90524 0.00151 0.00131 -0.02276 -0.02128 1.88396 A7 1.89411 0.00538 0.00403 -0.00153 0.00311 1.89723 A8 1.89355 -0.00235 0.00417 -0.01491 -0.01130 1.88225 A9 1.98472 -0.00577 -0.01806 0.02949 0.01150 1.99622 A10 1.90501 -0.00226 0.00137 -0.01124 -0.00978 1.89523 A11 1.94234 -0.00194 -0.00773 -0.01460 -0.02196 1.92039 A12 1.84193 0.00684 0.01675 0.01137 0.02791 1.86984 A13 2.23164 -0.00605 -0.03346 0.07096 0.03718 2.26882 A14 2.01733 -0.00354 0.01879 -0.06967 -0.05119 1.96614 A15 2.03348 0.00960 0.01485 0.00019 0.01472 2.04820 A16 2.08363 0.00355 0.00262 0.00978 0.01221 2.09584 A17 2.13397 0.00031 -0.00965 0.02617 0.01633 2.15029 A18 2.06516 -0.00382 0.00713 -0.03507 -0.02814 2.03702 A19 2.10886 0.00971 -0.00353 0.04210 0.03850 2.14736 A20 2.09217 -0.00982 0.00054 -0.04036 -0.03988 2.05228 A21 2.08210 0.00011 0.00300 -0.00152 0.00141 2.08350 A22 2.10202 0.00268 -0.00186 0.01689 0.01503 2.11706 A23 2.10362 0.00308 -0.00225 0.01966 0.01741 2.12103 A24 2.07754 -0.00576 0.00411 -0.03655 -0.03244 2.04510 D1 -1.08436 -0.00083 0.00906 0.08613 0.09529 -0.98907 D2 0.98350 -0.00183 0.01553 0.06345 0.07909 1.06258 D3 3.02709 0.00167 0.02792 0.08543 0.11340 3.14049 D4 -3.12804 -0.00206 -0.00330 0.10229 0.09918 -3.02886 D5 -1.06018 -0.00305 0.00317 0.07961 0.08298 -0.97720 D6 0.98341 0.00044 0.01555 0.10159 0.11729 1.10070 D7 1.00079 0.00048 0.01132 0.09940 0.11046 1.11125 D8 3.06865 -0.00051 0.01779 0.07672 0.09426 -3.12028 D9 -1.17094 0.00299 0.03017 0.09870 0.12857 -1.04237 D10 -0.08247 0.00123 0.01802 0.10582 0.12284 0.04036 D11 3.10243 0.00068 0.00746 0.06307 0.07024 -3.11051 D12 2.03974 -0.00050 0.01124 0.11940 0.13079 2.17053 D13 -1.05854 -0.00105 0.00068 0.07665 0.07819 -0.98035 D14 -2.20927 -0.00070 0.02592 0.08735 0.11306 -2.09620 D15 0.97564 -0.00126 0.01536 0.04460 0.06047 1.03611 D16 -2.60116 0.00133 -0.00411 0.05635 0.05186 -2.54929 D17 0.52776 0.00169 -0.00101 0.07630 0.07470 0.60245 D18 1.53651 0.00004 0.00836 0.04761 0.05628 1.59279 D19 -1.61776 0.00039 0.01145 0.06756 0.07911 -1.53865 D20 -0.52778 -0.00030 0.00102 0.06197 0.06337 -0.46441 D21 2.60113 0.00006 0.00411 0.08192 0.08621 2.68734 D22 -3.11671 0.00008 -0.00607 -0.01620 -0.02278 -3.13950 D23 -0.00698 0.00154 0.00170 0.01626 0.01745 0.01047 D24 -0.01878 0.00035 0.00458 0.02542 0.03052 0.01174 D25 3.09095 0.00181 0.01235 0.05789 0.07075 -3.12148 D26 3.13530 0.00049 0.00153 0.01755 0.01924 -3.12864 D27 -0.00791 0.00053 0.00193 0.01836 0.02044 0.01253 D28 0.00632 0.00021 -0.00154 -0.00200 -0.00369 0.00263 D29 -3.13689 0.00025 -0.00114 -0.00120 -0.00249 -3.13939 Item Value Threshold Converged? Maximum Force 0.023906 0.000450 NO RMS Force 0.006854 0.000300 NO Maximum Displacement 0.567095 0.001800 NO RMS Displacement 0.143035 0.001200 NO Predicted change in Energy=-1.213503D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.926055 -1.000236 -0.239242 2 6 0 0.493203 -0.954144 0.384352 3 1 0 -1.434903 -1.892581 0.120257 4 1 0 -0.801318 -1.087663 -1.315910 5 1 0 0.399425 -0.982518 1.466149 6 1 0 1.027460 -1.840376 0.060346 7 6 0 -1.895156 0.150800 0.030655 8 6 0 -1.718813 1.258919 0.706727 9 1 0 -2.857674 -0.002125 -0.425751 10 1 0 -2.520569 1.967004 0.797955 11 1 0 -0.796959 1.513757 1.181652 12 6 0 1.327206 0.252628 -0.036550 13 6 0 2.626413 0.202831 -0.193534 14 1 0 0.813926 1.177633 -0.198471 15 1 0 3.187238 1.072192 -0.479159 16 1 0 3.176101 -0.707780 -0.042015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550900 0.000000 3 H 1.088322 2.160556 0.000000 4 H 1.087390 2.141145 1.764057 0.000000 5 H 2.159993 1.086225 2.450387 3.031945 0.000000 6 H 2.147512 1.084351 2.463644 2.409374 1.762564 7 C 1.528687 2.655234 2.096490 2.131551 2.934306 8 C 2.574316 3.145567 3.218153 3.230991 3.176113 9 H 2.182238 3.576449 2.428215 2.489855 3.892191 10 H 3.524594 4.217464 4.066245 4.093316 4.203870 11 H 2.890634 2.896678 3.624455 3.606275 2.782743 12 C 2.586105 1.526112 3.500822 2.822013 2.155103 13 C 3.750932 2.494619 4.580775 3.830723 3.019781 14 H 2.787886 2.233163 3.819035 2.998207 2.758445 15 H 4.612125 3.479872 5.523890 4.612342 3.972148 16 H 4.117295 2.727714 4.763553 4.193684 3.171746 6 7 8 9 10 6 H 0.000000 7 C 3.536573 0.000000 8 C 4.191116 1.309999 0.000000 9 H 4.325474 1.076166 2.041995 0.000000 10 H 5.256303 2.068450 1.073554 2.342769 0.000000 11 H 3.979452 2.094870 1.067854 3.021289 1.823044 12 C 2.116578 3.224671 3.292919 4.210653 4.294282 13 C 2.606875 4.527422 4.561445 5.492826 5.530531 14 H 3.036603 2.906201 2.690865 3.863176 3.568589 15 H 3.665891 5.190337 5.050795 6.139867 5.916989 16 H 2.431031 5.143937 5.328105 6.087007 6.349179 11 12 13 14 15 11 H 0.000000 12 C 2.754367 0.000000 13 C 3.915244 1.309604 0.000000 14 H 2.147712 1.070191 2.058002 0.000000 15 H 4.339020 2.080218 1.073263 2.392178 0.000000 16 H 4.713575 2.083465 1.074397 3.026406 1.832899 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782749 1.117277 -0.219404 2 6 0 -0.566081 0.797332 0.475996 3 1 0 1.228522 1.982283 0.267930 4 1 0 0.558106 1.382827 -1.249664 5 1 0 -0.383293 0.640439 1.535173 6 1 0 -1.212247 1.660485 0.360877 7 6 0 1.881865 0.054940 -0.235816 8 6 0 1.876031 -1.169815 0.228983 9 1 0 2.781558 0.396825 -0.717275 10 1 0 2.749566 -1.786314 0.132107 11 1 0 1.028448 -1.609950 0.706681 12 6 0 -1.307920 -0.400936 -0.109536 13 6 0 -2.614224 -0.472533 -0.168738 14 1 0 -0.720289 -1.216624 -0.476486 15 1 0 -3.107496 -1.334370 -0.575940 16 1 0 -3.237394 0.326809 0.187690 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9232449 2.0207047 1.6769628 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 218.2812399320 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.684300995 A.U. after 13 cycles Convg = 0.4093D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000481740 0.006006538 0.000689151 2 6 -0.004501313 0.009437647 -0.000185835 3 1 0.003730447 -0.002328537 -0.003769322 4 1 -0.003935426 -0.001902325 0.000126414 5 1 0.001254134 0.000660037 0.000013419 6 1 -0.001822996 -0.002195390 0.003884730 7 6 0.003800260 -0.008844937 -0.007285881 8 6 0.000552644 0.004336996 0.003902608 9 1 -0.000685880 -0.001970044 -0.000806131 10 1 0.001016741 0.001091558 0.001261009 11 1 0.001284905 0.000576779 0.003516703 12 6 -0.009372192 -0.005362730 0.001760481 13 6 0.007313781 0.000392964 -0.001880568 14 1 -0.001713423 0.000453147 -0.000747667 15 1 0.001649537 -0.000864344 0.000220891 16 1 0.001910521 0.000512642 -0.000700001 ------------------------------------------------------------------- Cartesian Forces: Max 0.009437647 RMS 0.003581878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011068800 RMS 0.002963912 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.77D-03 DEPred=-1.21D-03 R= 1.46D+00 SS= 1.41D+00 RLast= 4.64D-01 DXNew= 5.0454D-01 1.3911D+00 Trust test= 1.46D+00 RLast= 4.64D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00370 0.01238 0.01333 Eigenvalues --- 0.02677 0.02681 0.02682 0.02811 0.03403 Eigenvalues --- 0.04080 0.05291 0.05399 0.09421 0.10249 Eigenvalues --- 0.12973 0.13232 0.14988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16040 0.16116 0.21238 0.22030 Eigenvalues --- 0.22100 0.27077 0.28411 0.28538 0.35418 Eigenvalues --- 0.36981 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37307 0.39934 Eigenvalues --- 0.53945 0.71424 RFO step: Lambda=-8.54491375D-03 EMin= 2.33918066D-03 Quartic linear search produced a step of -0.30973. Iteration 1 RMS(Cart)= 0.19993820 RMS(Int)= 0.01721500 Iteration 2 RMS(Cart)= 0.02855302 RMS(Int)= 0.00048223 Iteration 3 RMS(Cart)= 0.00040480 RMS(Int)= 0.00043360 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00043360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93078 -0.00379 0.00225 -0.02924 -0.02699 2.90378 R2 2.05663 -0.00108 -0.00612 0.00578 -0.00035 2.05628 R3 2.05487 -0.00042 -0.00568 0.00625 0.00057 2.05544 R4 2.88880 -0.00730 0.01513 -0.07088 -0.05575 2.83305 R5 2.05267 -0.00011 -0.00555 0.00745 0.00190 2.05457 R6 2.04913 -0.00026 -0.00478 0.00570 0.00092 2.05005 R7 2.88393 -0.00359 0.00842 -0.03142 -0.02300 2.86093 R8 2.47554 0.00994 0.01560 -0.00674 0.00886 2.48440 R9 2.03366 0.00124 -0.00258 0.00749 0.00491 2.03857 R10 2.02872 0.00007 -0.00110 0.00137 0.00027 2.02899 R11 2.01795 0.00281 -0.00264 0.01873 0.01608 2.03403 R12 2.47479 0.01107 0.01431 0.00064 0.01495 2.48974 R13 2.02237 0.00133 -0.00245 0.01262 0.01016 2.03253 R14 2.02817 0.00010 -0.00104 0.00147 0.00043 2.02860 R15 2.03032 0.00044 -0.00153 0.00315 0.00162 2.03194 A1 1.89591 0.00098 0.00039 0.00037 0.00136 1.89727 A2 1.87081 0.00425 -0.00661 0.07066 0.06450 1.93531 A3 2.07918 -0.00867 0.00037 -0.10259 -0.10143 1.97775 A4 1.89102 -0.00326 0.00386 -0.03938 -0.03622 1.85480 A5 1.83656 0.00408 -0.00393 0.06009 0.05541 1.89197 A6 1.88396 0.00262 0.00659 0.01035 0.01824 1.90220 A7 1.89723 0.00155 -0.00096 0.02931 0.02838 1.92561 A8 1.88225 -0.00042 0.00350 -0.01500 -0.01115 1.87110 A9 1.99622 -0.00175 -0.00356 -0.02649 -0.02990 1.96632 A10 1.89523 -0.00147 0.00303 -0.02456 -0.02151 1.87372 A11 1.92039 0.00091 0.00680 -0.00931 -0.00237 1.91801 A12 1.86984 0.00110 -0.00864 0.04504 0.03630 1.90615 A13 2.26882 -0.00453 -0.01152 -0.04991 -0.06182 2.20699 A14 1.96614 0.00042 0.01585 -0.00552 0.00996 1.97610 A15 2.04820 0.00412 -0.00456 0.05576 0.05077 2.09897 A16 2.09584 0.00187 -0.00378 0.02285 0.01898 2.11482 A17 2.15029 0.00020 -0.00506 -0.00356 -0.00871 2.14159 A18 2.03702 -0.00206 0.00872 -0.01915 -0.01052 2.02651 A19 2.14736 0.00215 -0.01192 0.03067 0.01871 2.16606 A20 2.05228 -0.00220 0.01235 -0.03861 -0.02629 2.02599 A21 2.08350 0.00006 -0.00044 0.00806 0.00759 2.09109 A22 2.11706 0.00114 -0.00466 0.01376 0.00910 2.12615 A23 2.12103 0.00149 -0.00539 0.01656 0.01116 2.13219 A24 2.04510 -0.00263 0.01005 -0.03031 -0.02026 2.02484 D1 -0.98907 -0.00164 -0.02951 -0.17056 -0.20040 -1.18947 D2 1.06258 -0.00278 -0.02450 -0.19211 -0.21701 0.84558 D3 3.14049 -0.00278 -0.03512 -0.16221 -0.19747 2.94302 D4 -3.02886 -0.00060 -0.03072 -0.16224 -0.19351 3.06081 D5 -0.97720 -0.00174 -0.02570 -0.18379 -0.21012 -1.18732 D6 1.10070 -0.00173 -0.03633 -0.15389 -0.19058 0.91012 D7 1.11125 -0.00152 -0.03421 -0.16261 -0.19606 0.91519 D8 -3.12028 -0.00266 -0.02919 -0.18417 -0.21267 2.95024 D9 -1.04237 -0.00265 -0.03982 -0.15426 -0.19313 -1.23550 D10 0.04036 -0.00159 -0.03805 -0.15173 -0.18860 -0.14824 D11 -3.11051 0.00004 -0.02176 -0.10657 -0.12798 3.04470 D12 2.17053 -0.00272 -0.04051 -0.17023 -0.21110 1.95943 D13 -0.98035 -0.00109 -0.02422 -0.12507 -0.15047 -1.13082 D14 -2.09620 -0.00326 -0.03502 -0.18125 -0.21584 -2.31204 D15 1.03611 -0.00163 -0.01873 -0.13609 -0.15521 0.88090 D16 -2.54929 0.00122 -0.01606 0.03838 0.02245 -2.52684 D17 0.60245 0.00062 -0.02314 0.02453 0.00175 0.60420 D18 1.59279 -0.00025 -0.01743 0.02620 0.00863 1.60142 D19 -1.53865 -0.00084 -0.02450 0.01235 -0.01207 -1.55072 D20 -0.46441 0.00039 -0.01963 0.03466 0.01470 -0.44971 D21 2.68734 -0.00021 -0.02670 0.02081 -0.00600 2.68134 D22 -3.13950 0.00105 0.00706 0.03072 0.03834 -3.10115 D23 0.01047 -0.00110 -0.00540 0.00899 0.00416 0.01463 D24 0.01174 -0.00062 -0.00945 -0.01591 -0.02593 -0.01419 D25 -3.12148 -0.00277 -0.02191 -0.03763 -0.06012 3.10159 D26 -3.12864 -0.00011 -0.00596 0.00264 -0.00348 -3.13212 D27 0.01253 -0.00003 -0.00633 0.00550 -0.00099 0.01154 D28 0.00263 0.00048 0.00114 0.01647 0.01777 0.02040 D29 -3.13939 0.00057 0.00077 0.01933 0.02026 -3.11913 Item Value Threshold Converged? Maximum Force 0.011069 0.000450 NO RMS Force 0.002964 0.000300 NO Maximum Displacement 0.612101 0.001800 NO RMS Displacement 0.200492 0.001200 NO Predicted change in Energy=-7.020870D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.914355 -0.980072 -0.297210 2 6 0 0.431793 -0.840866 0.430588 3 1 0 -1.394396 -1.900192 0.029875 4 1 0 -0.766640 -1.078191 -1.370346 5 1 0 0.271193 -0.661892 1.490894 6 1 0 0.946875 -1.791043 0.337157 7 6 0 -1.850918 0.161070 -0.036053 8 6 0 -1.681409 1.125662 0.841005 9 1 0 -2.756239 0.110617 -0.620507 10 1 0 -2.427649 1.884299 0.983904 11 1 0 -0.810548 1.193387 1.469951 12 6 0 1.298905 0.255259 -0.151345 13 6 0 2.612506 0.193673 -0.231966 14 1 0 0.780453 1.121507 -0.522381 15 1 0 3.192549 0.997299 -0.644420 16 1 0 3.167402 -0.662174 0.108312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536615 0.000000 3 H 1.088138 2.148886 0.000000 4 H 1.087690 2.176219 1.740800 0.000000 5 H 2.168889 1.087231 2.538139 3.071985 0.000000 6 H 2.127034 1.084839 2.363871 2.521876 1.750039 7 C 1.499186 2.536218 2.112240 2.119378 2.740837 8 C 2.513568 2.915699 3.145807 3.253282 2.725869 9 H 2.164869 3.489079 2.514153 2.435986 3.770959 10 H 3.483666 3.988620 4.037345 4.132528 3.744846 11 H 2.803133 2.600360 3.461925 3.637208 2.147710 12 C 2.538866 1.513942 3.454371 2.744181 2.143433 13 C 3.717618 2.502950 4.528586 3.785785 3.030179 14 H 2.709190 2.209213 3.763724 2.819789 2.737359 15 H 4.571347 3.486584 5.467192 4.528775 3.980804 16 H 4.114152 2.760316 4.727456 4.223290 3.209292 6 7 8 9 10 6 H 0.000000 7 C 3.431862 0.000000 8 C 3.958398 1.314688 0.000000 9 H 4.271591 1.078767 2.078844 0.000000 10 H 5.031285 2.083854 1.073696 2.414136 0.000000 11 H 3.643978 2.101451 1.076364 3.054197 1.824450 12 C 2.133052 3.153340 3.259545 4.084756 4.222531 13 C 2.652796 4.467840 4.523006 5.383427 5.453413 14 H 3.041291 2.843073 2.814179 3.679635 3.625281 15 H 3.712331 5.148393 5.096904 6.014554 5.918178 16 H 2.501490 5.087446 5.219595 6.018131 6.209330 11 12 13 14 15 11 H 0.000000 12 C 2.821077 0.000000 13 C 3.951360 1.317512 0.000000 14 H 2.550654 1.075569 2.074039 0.000000 15 H 4.531423 2.092757 1.073491 2.418373 0.000000 16 H 4.595786 2.097709 1.075255 3.045787 1.822386 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.780686 1.109645 -0.205933 2 6 0 -0.465640 0.652012 0.567649 3 1 0 1.219115 1.960969 0.310856 4 1 0 0.512792 1.461329 -1.199724 5 1 0 -0.179999 0.227158 1.526805 6 1 0 -1.060588 1.536365 0.769719 7 6 0 1.826182 0.042534 -0.331513 8 6 0 1.826727 -1.125358 0.272170 9 1 0 2.657680 0.332917 -0.954429 10 1 0 2.641050 -1.814221 0.149008 11 1 0 1.035458 -1.440096 0.930495 12 6 0 -1.300991 -0.343786 -0.208622 13 6 0 -2.616499 -0.399630 -0.162156 14 1 0 -0.758524 -1.029107 -0.835448 15 1 0 -3.172237 -1.127560 -0.722206 16 1 0 -3.197537 0.279741 0.435358 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2222547 2.0479691 1.7641940 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 220.6166903222 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.687529566 A.U. after 13 cycles Convg = 0.4635D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002002432 -0.000950531 0.003550949 2 6 0.005602008 -0.006682570 -0.004517739 3 1 -0.000742405 0.000270760 -0.000265739 4 1 0.003395632 0.000330138 0.001491599 5 1 -0.001815029 -0.001519014 -0.002172806 6 1 0.003213783 0.001073327 0.002748512 7 6 -0.009621327 -0.001439456 -0.001942669 8 6 -0.001997193 0.002772768 0.003700298 9 1 0.000307370 0.004842749 0.001304323 10 1 0.000459841 0.000203873 -0.000182456 11 1 -0.002850271 0.001336426 -0.002745689 12 6 0.002954122 -0.000654786 -0.002071629 13 6 -0.000834055 0.000283887 -0.000591922 14 1 0.000693647 -0.000098531 0.001599470 15 1 -0.000313359 0.000118402 -0.000344483 16 1 -0.000455196 0.000112558 0.000439983 ------------------------------------------------------------------- Cartesian Forces: Max 0.009621327 RMS 0.002672874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016721034 RMS 0.003579830 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -3.23D-03 DEPred=-7.02D-03 R= 4.60D-01 Trust test= 4.60D-01 RLast= 7.74D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00672 0.01260 0.01518 Eigenvalues --- 0.02680 0.02681 0.02686 0.02906 0.03839 Eigenvalues --- 0.04351 0.05182 0.05335 0.09198 0.09473 Eigenvalues --- 0.12257 0.12936 0.13992 0.16000 0.16000 Eigenvalues --- 0.16022 0.16113 0.16303 0.20353 0.21996 Eigenvalues --- 0.22508 0.27074 0.28366 0.28787 0.36008 Eigenvalues --- 0.36857 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37259 0.37308 0.42654 Eigenvalues --- 0.54142 0.71133 RFO step: Lambda=-2.41607845D-03 EMin= 2.30093221D-03 Quartic linear search produced a step of -0.25544. Iteration 1 RMS(Cart)= 0.07604280 RMS(Int)= 0.00166172 Iteration 2 RMS(Cart)= 0.00238590 RMS(Int)= 0.00019870 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00019869 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90378 0.00493 0.00690 0.00703 0.01393 2.91771 R2 2.05628 0.00002 0.00009 -0.00440 -0.00432 2.05197 R3 2.05544 -0.00104 -0.00014 -0.00612 -0.00626 2.04917 R4 2.83305 0.01446 0.01424 0.03235 0.04659 2.87964 R5 2.05457 -0.00210 -0.00049 -0.00754 -0.00803 2.04654 R6 2.05005 0.00035 -0.00024 -0.00310 -0.00334 2.04671 R7 2.86093 0.00137 0.00587 0.00664 0.01251 2.87345 R8 2.48440 0.00311 -0.00226 0.01291 0.01064 2.49504 R9 2.03857 -0.00119 -0.00126 -0.00376 -0.00501 2.03356 R10 2.02899 -0.00020 -0.00007 -0.00130 -0.00137 2.02763 R11 2.03403 -0.00383 -0.00411 -0.00544 -0.00955 2.02449 R12 2.48974 -0.00159 -0.00382 0.00792 0.00410 2.49384 R13 2.03253 -0.00097 -0.00260 -0.00127 -0.00387 2.02866 R14 2.02860 0.00005 -0.00011 -0.00082 -0.00093 2.02768 R15 2.03194 -0.00019 -0.00041 -0.00157 -0.00198 2.02996 A1 1.89727 -0.00275 -0.00035 0.00345 0.00264 1.89991 A2 1.93531 -0.00838 -0.01648 -0.02582 -0.04222 1.89310 A3 1.97775 0.01672 0.02591 0.01799 0.04372 2.02147 A4 1.85480 0.00274 0.00925 0.00356 0.01289 1.86769 A5 1.89197 -0.00601 -0.01415 0.00597 -0.00843 1.88355 A6 1.90220 -0.00312 -0.00466 -0.00524 -0.00975 1.89245 A7 1.92561 -0.00271 -0.00725 -0.01462 -0.02193 1.90368 A8 1.87110 0.00363 0.00285 0.02854 0.03139 1.90248 A9 1.96632 0.00042 0.00764 -0.01298 -0.00553 1.96078 A10 1.87372 -0.00083 0.00550 -0.00373 0.00193 1.87565 A11 1.91801 0.00195 0.00061 -0.00255 -0.00224 1.91577 A12 1.90615 -0.00253 -0.00927 0.00670 -0.00264 1.90351 A13 2.20699 0.00688 0.01579 -0.00972 0.00568 2.21268 A14 1.97610 0.00118 -0.00254 0.02846 0.02552 2.00162 A15 2.09897 -0.00802 -0.01297 -0.01676 -0.03011 2.06885 A16 2.11482 -0.00037 -0.00485 -0.00103 -0.00621 2.10861 A17 2.14159 0.00123 0.00222 -0.00498 -0.00309 2.13850 A18 2.02651 -0.00082 0.00269 0.00692 0.00928 2.03579 A19 2.16606 0.00087 -0.00478 -0.00497 -0.00979 2.15627 A20 2.02599 -0.00029 0.00672 0.00441 0.01108 2.03707 A21 2.09109 -0.00058 -0.00194 0.00070 -0.00129 2.08980 A22 2.12615 -0.00021 -0.00232 -0.00431 -0.00663 2.11952 A23 2.13219 -0.00036 -0.00285 -0.00563 -0.00849 2.12371 A24 2.02484 0.00057 0.00518 0.00994 0.01512 2.03996 D1 -1.18947 -0.00126 0.05119 -0.10941 -0.05809 -1.24757 D2 0.84558 -0.00162 0.05543 -0.10538 -0.05001 0.79557 D3 2.94302 -0.00209 0.05044 -0.08596 -0.03559 2.90743 D4 3.06081 0.00182 0.04943 -0.10110 -0.05156 3.00925 D5 -1.18732 0.00146 0.05367 -0.09707 -0.04348 -1.23080 D6 0.91012 0.00099 0.04868 -0.07765 -0.02906 0.88106 D7 0.91519 0.00003 0.05008 -0.08778 -0.03754 0.87765 D8 2.95024 -0.00033 0.05432 -0.08375 -0.02945 2.92079 D9 -1.23550 -0.00080 0.04933 -0.06432 -0.01504 -1.25054 D10 -0.14824 -0.00137 0.04818 -0.07195 -0.02368 -0.17192 D11 3.04470 -0.00207 0.03269 -0.11645 -0.08423 2.96047 D12 1.95943 0.00171 0.05392 -0.05184 0.00258 1.96201 D13 -1.13082 0.00101 0.03844 -0.09634 -0.05797 -1.18880 D14 -2.31204 0.00006 0.05513 -0.04720 0.00819 -2.30385 D15 0.88090 -0.00064 0.03965 -0.09170 -0.05236 0.82853 D16 -2.52684 -0.00134 -0.00573 0.06832 0.06254 -2.46431 D17 0.60420 -0.00106 -0.00045 0.08421 0.08373 0.68793 D18 1.60142 0.00042 -0.00221 0.09835 0.09615 1.69758 D19 -1.55072 0.00071 0.00308 0.11424 0.11735 -1.43337 D20 -0.44971 0.00178 -0.00376 0.10041 0.09667 -0.35304 D21 2.68134 0.00207 0.00153 0.11630 0.11786 2.79920 D22 -3.10115 -0.00091 -0.00979 -0.03322 -0.04260 3.13943 D23 0.01463 0.00064 -0.00106 0.01069 0.01003 0.02466 D24 -0.01419 0.00012 0.00662 0.01534 0.02155 0.00736 D25 3.10159 0.00167 0.01536 0.05925 0.07419 -3.10741 D26 -3.13212 -0.00010 0.00089 0.00336 0.00424 -3.12788 D27 0.01154 -0.00021 0.00025 0.00168 0.00192 0.01347 D28 0.02040 -0.00040 -0.00454 -0.01311 -0.01763 0.00276 D29 -3.11913 -0.00050 -0.00517 -0.01479 -0.01995 -3.13908 Item Value Threshold Converged? Maximum Force 0.016721 0.000450 NO RMS Force 0.003580 0.000300 NO Maximum Displacement 0.235987 0.001800 NO RMS Displacement 0.075509 0.001200 NO Predicted change in Energy=-1.753538D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.892484 -0.968107 -0.274676 2 6 0 0.464156 -0.840020 0.451278 3 1 0 -1.363670 -1.899752 0.023820 4 1 0 -0.706584 -1.034018 -1.340963 5 1 0 0.286474 -0.639246 1.500550 6 1 0 0.989921 -1.784634 0.385529 7 6 0 -1.886516 0.160184 -0.027805 8 6 0 -1.781249 1.124562 0.867816 9 1 0 -2.749418 0.147573 -0.670660 10 1 0 -2.541870 1.875900 0.958474 11 1 0 -0.935427 1.216240 1.518884 12 6 0 1.335828 0.255825 -0.141534 13 6 0 2.642796 0.148201 -0.289239 14 1 0 0.838914 1.159576 -0.439458 15 1 0 3.227317 0.948436 -0.700687 16 1 0 3.171335 -0.742378 -0.003869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543984 0.000000 3 H 1.085854 2.155620 0.000000 4 H 1.084376 2.149510 1.744675 0.000000 5 H 2.156274 1.082984 2.548054 3.035821 0.000000 6 H 2.155466 1.083073 2.384003 2.534231 1.746432 7 C 1.523839 2.599151 2.125880 2.131371 2.774318 8 C 2.544495 3.012463 3.167519 3.270028 2.790493 9 H 2.202215 3.544171 2.567906 2.453291 3.814430 10 H 3.511340 4.082850 4.064146 4.138032 3.823524 11 H 2.826671 2.706810 3.482529 3.646197 2.221757 12 C 2.545802 1.520564 3.458488 2.696993 2.144466 13 C 3.707365 2.504280 4.510419 3.704336 3.061971 14 H 2.748076 2.220865 3.798090 2.830747 2.702699 15 H 4.563703 3.487214 5.451078 4.451478 4.001842 16 H 4.079083 2.746909 4.680443 4.112315 3.255201 6 7 8 9 10 6 H 0.000000 7 C 3.496720 0.000000 8 C 4.046654 1.320320 0.000000 9 H 4.339541 1.076115 2.063679 0.000000 10 H 5.118723 2.084686 1.072973 2.384171 0.000000 11 H 3.741217 2.100493 1.071312 3.037551 1.824794 12 C 2.135632 3.225768 3.389640 4.120792 4.344099 13 C 2.631190 4.536866 4.675921 5.405687 5.605577 14 H 3.061336 2.931929 2.928387 3.735470 3.727873 15 H 3.695333 5.217797 5.251377 6.030228 6.074251 16 H 2.448775 5.137806 5.364084 6.024280 6.357845 11 12 13 14 15 11 H 0.000000 12 C 2.972874 0.000000 13 C 4.148939 1.319684 0.000000 14 H 2.643217 1.073521 2.073508 0.000000 15 H 4.725109 2.090477 1.073002 2.411906 0.000000 16 H 4.797963 2.093908 1.074207 3.040946 1.829629 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732870 1.103047 -0.207657 2 6 0 -0.506471 0.633582 0.584506 3 1 0 1.142520 1.986484 0.272765 4 1 0 0.413512 1.400964 -1.200193 5 1 0 -0.183985 0.208991 1.527151 6 1 0 -1.126949 1.492182 0.810028 7 6 0 1.855936 0.082826 -0.348920 8 6 0 1.955672 -1.074878 0.277992 9 1 0 2.629074 0.358984 -1.044635 10 1 0 2.792068 -1.724004 0.103784 11 1 0 1.208202 -1.426945 0.959935 12 6 0 -1.331156 -0.387032 -0.183841 13 6 0 -2.650585 -0.412167 -0.177465 14 1 0 -0.787286 -1.121990 -0.746414 15 1 0 -3.198834 -1.156111 -0.722720 16 1 0 -3.225914 0.309175 0.372609 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3331643 1.9555022 1.7063148 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 218.7210860069 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.688781934 A.U. after 11 cycles Convg = 0.8829D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001890732 0.003066937 0.000797727 2 6 -0.001146385 0.005885743 -0.002999481 3 1 -0.000787162 -0.001013650 -0.000471229 4 1 -0.000610036 -0.001061870 -0.001399949 5 1 0.000145556 -0.000395851 0.002028159 6 1 0.000246791 -0.000539980 0.000474265 7 6 0.005430938 0.002421076 0.002238092 8 6 -0.000167964 -0.003562270 -0.005615969 9 1 -0.000554353 -0.001737508 0.000320156 10 1 0.000017781 0.000201278 0.001179154 11 1 -0.000431144 0.000321458 0.001718531 12 6 0.004897010 -0.004769264 0.002138064 13 6 -0.005662463 0.001218808 -0.000581732 14 1 -0.001470712 0.000244670 0.000549222 15 1 0.000969343 -0.000380858 -0.000079938 16 1 0.001013532 0.000101281 -0.000295072 ------------------------------------------------------------------- Cartesian Forces: Max 0.005885743 RMS 0.002288644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004572234 RMS 0.001278080 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.25D-03 DEPred=-1.75D-03 R= 7.14D-01 SS= 1.41D+00 RLast= 3.25D-01 DXNew= 8.4853D-01 9.7403D-01 Trust test= 7.14D-01 RLast= 3.25D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00204 0.00237 0.00747 0.01249 0.01509 Eigenvalues --- 0.02678 0.02681 0.02691 0.02970 0.03708 Eigenvalues --- 0.04196 0.05294 0.05523 0.09146 0.09810 Eigenvalues --- 0.12821 0.13218 0.14817 0.15971 0.16000 Eigenvalues --- 0.16001 0.16113 0.16432 0.20835 0.21990 Eigenvalues --- 0.22727 0.28007 0.28289 0.29450 0.36407 Eigenvalues --- 0.36852 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37258 0.37618 0.42354 Eigenvalues --- 0.54126 0.70305 RFO step: Lambda=-9.52851053D-04 EMin= 2.04469273D-03 Quartic linear search produced a step of -0.19238. Iteration 1 RMS(Cart)= 0.08939216 RMS(Int)= 0.00492457 Iteration 2 RMS(Cart)= 0.00758726 RMS(Int)= 0.00006671 Iteration 3 RMS(Cart)= 0.00002493 RMS(Int)= 0.00006386 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91771 -0.00019 -0.00268 0.00284 0.00016 2.91787 R2 2.05197 0.00108 0.00083 0.00378 0.00461 2.05658 R3 2.04917 0.00134 0.00120 0.00358 0.00478 2.05396 R4 2.87964 -0.00457 -0.00896 -0.00359 -0.01255 2.86708 R5 2.04654 0.00187 0.00154 0.00379 0.00534 2.05188 R6 2.04671 0.00056 0.00064 0.00301 0.00365 2.05036 R7 2.87345 -0.00340 -0.00241 -0.01258 -0.01498 2.85846 R8 2.49504 -0.00411 -0.00205 -0.00551 -0.00756 2.48749 R9 2.03356 0.00027 0.00096 0.00096 0.00192 2.03549 R10 2.02763 0.00023 0.00026 0.00073 0.00099 2.02862 R11 2.02449 0.00073 0.00184 -0.00016 0.00168 2.02617 R12 2.49384 -0.00361 -0.00079 -0.00724 -0.00803 2.48581 R13 2.02866 0.00073 0.00074 0.00180 0.00254 2.03120 R14 2.02768 0.00027 0.00018 0.00106 0.00123 2.02891 R15 2.02996 0.00034 0.00038 0.00131 0.00169 2.03164 A1 1.89991 0.00072 -0.00051 0.00147 0.00100 1.90091 A2 1.89310 0.00104 0.00812 -0.00680 0.00125 1.89435 A3 2.02147 -0.00154 -0.00841 0.01892 0.01046 2.03193 A4 1.86769 -0.00083 -0.00248 -0.01341 -0.01587 1.85182 A5 1.88355 0.00034 0.00162 -0.00164 0.00003 1.88358 A6 1.89245 0.00027 0.00188 -0.00103 0.00071 1.89316 A7 1.90368 0.00083 0.00422 0.00031 0.00450 1.90818 A8 1.90248 -0.00044 -0.00604 0.00568 -0.00036 1.90212 A9 1.96078 -0.00020 0.00106 0.00297 0.00404 1.96482 A10 1.87565 -0.00045 -0.00037 -0.01334 -0.01373 1.86191 A11 1.91577 0.00002 0.00043 0.00488 0.00532 1.92109 A12 1.90351 0.00022 0.00051 -0.00127 -0.00074 1.90276 A13 2.21268 0.00128 -0.00109 0.01679 0.01553 2.22820 A14 2.00162 -0.00175 -0.00491 -0.00893 -0.01402 1.98760 A15 2.06885 0.00048 0.00579 -0.00761 -0.00199 2.06687 A16 2.10861 0.00054 0.00120 0.00539 0.00638 2.11499 A17 2.13850 0.00091 0.00059 0.00919 0.00959 2.14809 A18 2.03579 -0.00142 -0.00179 -0.01382 -0.01581 2.01998 A19 2.15627 0.00279 0.00188 0.01682 0.01867 2.17494 A20 2.03707 -0.00277 -0.00213 -0.01789 -0.02005 2.01701 A21 2.08980 -0.00001 0.00025 0.00120 0.00141 2.09121 A22 2.11952 0.00068 0.00128 0.00567 0.00694 2.12647 A23 2.12371 0.00068 0.00163 0.00597 0.00760 2.13131 A24 2.03996 -0.00136 -0.00291 -0.01164 -0.01455 2.02540 D1 -1.24757 0.00039 0.01118 0.02302 0.03419 -1.21337 D2 0.79557 0.00007 0.00962 0.01042 0.02006 0.81563 D3 2.90743 -0.00008 0.00685 0.01464 0.02150 2.92892 D4 3.00925 0.00042 0.00992 0.04184 0.05178 3.06103 D5 -1.23080 0.00010 0.00836 0.02923 0.03765 -1.19315 D6 0.88106 -0.00005 0.00559 0.03345 0.03909 0.92014 D7 0.87765 0.00032 0.00722 0.03529 0.04245 0.92010 D8 2.92079 0.00000 0.00567 0.02268 0.02831 2.94911 D9 -1.25054 -0.00015 0.00289 0.02690 0.02975 -1.22079 D10 -0.17192 -0.00027 0.00455 -0.00713 -0.00260 -0.17451 D11 2.96047 0.00058 0.01620 0.02567 0.04189 3.00236 D12 1.96201 -0.00012 -0.00050 0.00653 0.00602 1.96802 D13 -1.18880 0.00073 0.01115 0.03933 0.05051 -1.13829 D14 -2.30385 -0.00078 -0.00158 -0.01061 -0.01221 -2.31606 D15 0.82853 0.00007 0.01007 0.02219 0.03228 0.86082 D16 -2.46431 0.00114 -0.01203 0.17823 0.16617 -2.29813 D17 0.68793 0.00083 -0.01611 0.16483 0.14877 0.83670 D18 1.69758 0.00020 -0.01850 0.17240 0.15385 1.85143 D19 -1.43337 -0.00011 -0.02258 0.15900 0.13645 -1.29692 D20 -0.35304 0.00061 -0.01860 0.18645 0.16783 -0.18521 D21 2.79920 0.00030 -0.02267 0.17306 0.15042 2.94962 D22 3.13943 0.00103 0.00820 0.03033 0.03850 -3.10526 D23 0.02466 -0.00058 -0.00193 -0.00423 -0.00619 0.01847 D24 0.00736 0.00016 -0.00415 -0.00360 -0.00771 -0.00035 D25 -3.10741 -0.00145 -0.01427 -0.03816 -0.05240 3.12338 D26 -3.12788 -0.00023 -0.00082 -0.01004 -0.01090 -3.13878 D27 0.01347 -0.00007 -0.00037 -0.00578 -0.00620 0.00727 D28 0.00276 0.00008 0.00339 0.00364 0.00708 0.00984 D29 -3.13908 0.00023 0.00384 0.00790 0.01178 -3.12730 Item Value Threshold Converged? Maximum Force 0.004572 0.000450 NO RMS Force 0.001278 0.000300 NO Maximum Displacement 0.442216 0.001800 NO RMS Displacement 0.089751 0.001200 NO Predicted change in Energy=-6.637353D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868954 -0.959126 -0.261044 2 6 0 0.472035 -0.838111 0.494771 3 1 0 -1.353918 -1.889621 0.027704 4 1 0 -0.659869 -1.045434 -1.324153 5 1 0 0.276264 -0.669184 1.549339 6 1 0 1.003508 -1.781373 0.423884 7 6 0 -1.863224 0.168506 -0.056707 8 6 0 -1.800711 1.146649 0.821945 9 1 0 -2.723381 0.113863 -0.702740 10 1 0 -2.584501 1.876212 0.898162 11 1 0 -0.988008 1.262642 1.511636 12 6 0 1.350108 0.264876 -0.053382 13 6 0 2.624607 0.128166 -0.348888 14 1 0 0.864787 1.211806 -0.205448 15 1 0 3.207353 0.943573 -0.733926 16 1 0 3.143428 -0.805103 -0.223694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544069 0.000000 3 H 1.088295 2.158224 0.000000 4 H 1.086907 2.152365 1.738354 0.000000 5 H 2.161730 1.085807 2.542112 3.045467 0.000000 6 H 2.156694 1.085003 2.392935 2.522710 1.741406 7 C 1.517196 2.602084 2.121887 2.127941 2.803306 8 C 2.544666 3.035076 3.170075 3.272994 2.853100 9 H 2.187533 3.542735 2.534349 2.447081 3.831827 10 H 3.510840 4.107637 4.056294 4.144745 3.884205 11 H 2.844788 2.752980 3.503242 3.671048 2.309060 12 C 2.542742 1.512634 3.458350 2.715102 2.143437 13 C 3.659903 2.505798 4.476824 3.621639 3.123100 14 H 2.778830 2.201527 3.820453 2.944693 2.638894 15 H 4.523290 3.487987 5.423307 4.388613 4.050378 16 H 4.015510 2.766518 4.633088 3.966591 3.373833 6 7 8 9 10 6 H 0.000000 7 C 3.500164 0.000000 8 C 4.073746 1.316321 0.000000 9 H 4.330231 1.077133 2.059765 0.000000 10 H 5.145549 2.085251 1.073497 2.384963 0.000000 11 H 3.796757 2.103054 1.072201 3.038861 1.817033 12 C 2.129565 3.214778 3.386943 4.127685 4.356947 13 C 2.621351 4.497514 4.689521 5.359701 5.634324 14 H 3.061768 2.924490 2.857387 3.785199 3.681980 15 H 3.690905 5.173983 5.248112 5.988572 6.089261 16 H 2.439614 5.103172 5.417306 5.957636 6.423175 11 12 13 14 15 11 H 0.000000 12 C 2.985231 0.000000 13 C 4.218954 1.315433 0.000000 14 H 2.526620 1.074867 2.071671 0.000000 15 H 4.769214 2.091203 1.073654 2.416372 0.000000 16 H 4.935149 2.095199 1.075100 3.043101 1.822715 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702546 1.096731 -0.213507 2 6 0 -0.514694 0.629299 0.613527 3 1 0 1.113133 1.996453 0.240701 4 1 0 0.357250 1.388654 -1.201899 5 1 0 -0.174431 0.257718 1.575361 6 1 0 -1.151913 1.483481 0.817384 7 6 0 1.832907 0.097671 -0.374896 8 6 0 1.986503 -1.050927 0.249468 9 1 0 2.596588 0.411258 -1.066755 10 1 0 2.849605 -1.665742 0.077844 11 1 0 1.281734 -1.427024 0.964637 12 6 0 -1.325550 -0.432490 -0.095825 13 6 0 -2.633798 -0.407728 -0.230863 14 1 0 -0.760610 -1.246778 -0.511897 15 1 0 -3.165296 -1.188165 -0.741903 16 1 0 -3.233543 0.394813 0.159104 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3174519 1.9620915 1.7137363 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 218.9130373597 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.689319448 A.U. after 12 cycles Convg = 0.9082D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000341954 -0.000244978 -0.002196535 2 6 0.000758001 0.000400069 0.001155951 3 1 -0.000186360 0.000601556 0.000540775 4 1 0.000071538 0.000234957 0.000161844 5 1 -0.000534379 0.000903289 0.000190456 6 1 -0.000667786 -0.000085129 -0.000349679 7 6 -0.000183123 -0.001658594 0.000449288 8 6 -0.000191431 -0.000394205 0.001482955 9 1 0.000506382 0.000162439 -0.000508598 10 1 0.000094233 0.000122334 -0.000604838 11 1 0.000847304 -0.000186537 -0.000080370 12 6 -0.002178020 0.000534835 0.000063507 13 6 0.001290363 -0.000760322 -0.000981419 14 1 0.000643548 0.000245798 0.000301650 15 1 -0.000353073 0.000099246 0.000024837 16 1 -0.000259149 0.000025242 0.000350175 ------------------------------------------------------------------- Cartesian Forces: Max 0.002196535 RMS 0.000732582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002391931 RMS 0.000652063 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -5.38D-04 DEPred=-6.64D-04 R= 8.10D-01 SS= 1.41D+00 RLast= 4.09D-01 DXNew= 1.4270D+00 1.2271D+00 Trust test= 8.10D-01 RLast= 4.09D-01 DXMaxT set to 1.23D+00 ITU= 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00167 0.00237 0.01038 0.01265 0.01509 Eigenvalues --- 0.02675 0.02682 0.02729 0.03099 0.03638 Eigenvalues --- 0.04389 0.05272 0.05542 0.09265 0.09927 Eigenvalues --- 0.12967 0.13471 0.14979 0.15999 0.16000 Eigenvalues --- 0.16070 0.16128 0.16341 0.21060 0.21978 Eigenvalues --- 0.22724 0.27445 0.28288 0.28937 0.35974 Eigenvalues --- 0.36872 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37248 0.37258 0.37349 0.41560 Eigenvalues --- 0.54084 0.71354 RFO step: Lambda=-4.58612676D-04 EMin= 1.66740927D-03 Quartic linear search produced a step of -0.05843. Iteration 1 RMS(Cart)= 0.07013836 RMS(Int)= 0.00188479 Iteration 2 RMS(Cart)= 0.00275230 RMS(Int)= 0.00001386 Iteration 3 RMS(Cart)= 0.00000290 RMS(Int)= 0.00001358 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91787 -0.00065 -0.00001 -0.00116 -0.00116 2.91670 R2 2.05658 -0.00029 -0.00027 0.00044 0.00017 2.05675 R3 2.05396 -0.00016 -0.00028 0.00050 0.00022 2.05417 R4 2.86708 -0.00206 0.00073 -0.00709 -0.00635 2.86073 R5 2.05188 0.00042 -0.00031 0.00197 0.00166 2.05354 R6 2.05036 -0.00023 -0.00021 0.00024 0.00003 2.05038 R7 2.85846 -0.00030 0.00088 -0.00498 -0.00410 2.85436 R8 2.48749 0.00023 0.00044 -0.00176 -0.00132 2.48616 R9 2.03549 -0.00011 -0.00011 -0.00025 -0.00036 2.03512 R10 2.02862 -0.00003 -0.00006 0.00007 0.00001 2.02863 R11 2.02617 0.00057 -0.00010 0.00134 0.00124 2.02740 R12 2.48581 0.00086 0.00047 -0.00132 -0.00085 2.48496 R13 2.03120 -0.00012 -0.00015 0.00054 0.00039 2.03160 R14 2.02891 -0.00013 -0.00007 -0.00002 -0.00010 2.02882 R15 2.03164 -0.00011 -0.00010 0.00003 -0.00007 2.03158 A1 1.90091 0.00091 -0.00006 0.00282 0.00272 1.90362 A2 1.89435 0.00047 -0.00007 0.00168 0.00162 1.89597 A3 2.03193 -0.00239 -0.00061 -0.00784 -0.00846 2.02347 A4 1.85182 -0.00001 0.00093 0.00268 0.00361 1.85543 A5 1.88358 0.00008 0.00000 -0.00493 -0.00494 1.87864 A6 1.89316 0.00113 -0.00004 0.00649 0.00646 1.89963 A7 1.90818 0.00022 -0.00026 0.00227 0.00202 1.91020 A8 1.90212 -0.00060 0.00002 -0.00422 -0.00421 1.89791 A9 1.96482 -0.00056 -0.00024 -0.00507 -0.00531 1.95951 A10 1.86191 0.00035 0.00080 0.00239 0.00318 1.86510 A11 1.92109 0.00018 -0.00031 0.00351 0.00320 1.92429 A12 1.90276 0.00044 0.00004 0.00143 0.00145 1.90421 A13 2.22820 -0.00190 -0.00091 -0.00500 -0.00593 2.22227 A14 1.98760 0.00069 0.00082 0.00213 0.00293 1.99053 A15 2.06687 0.00122 0.00012 0.00326 0.00336 2.07022 A16 2.11499 -0.00009 -0.00037 0.00111 0.00069 2.11568 A17 2.14809 -0.00051 -0.00056 -0.00082 -0.00143 2.14666 A18 2.01998 0.00061 0.00092 -0.00002 0.00086 2.02083 A19 2.17494 -0.00103 -0.00109 0.00114 0.00005 2.17499 A20 2.01701 0.00107 0.00117 -0.00088 0.00029 2.01731 A21 2.09121 -0.00004 -0.00008 -0.00029 -0.00038 2.09084 A22 2.12647 -0.00024 -0.00041 0.00005 -0.00036 2.12611 A23 2.13131 -0.00021 -0.00044 0.00015 -0.00029 2.13101 A24 2.02540 0.00045 0.00085 -0.00019 0.00066 2.02606 D1 -1.21337 0.00022 -0.00200 -0.02041 -0.02241 -1.23578 D2 0.81563 0.00043 -0.00117 -0.01866 -0.01984 0.79580 D3 2.92892 0.00022 -0.00126 -0.02308 -0.02433 2.90460 D4 3.06103 -0.00049 -0.00303 -0.02598 -0.02901 3.03202 D5 -1.19315 -0.00028 -0.00220 -0.02423 -0.02644 -1.21959 D6 0.92014 -0.00050 -0.00228 -0.02865 -0.03093 0.88922 D7 0.92010 -0.00066 -0.00248 -0.03032 -0.03281 0.88730 D8 2.94911 -0.00045 -0.00165 -0.02857 -0.03024 2.91887 D9 -1.22079 -0.00067 -0.00174 -0.03299 -0.03472 -1.25551 D10 -0.17451 -0.00005 0.00015 -0.03386 -0.03374 -0.20825 D11 3.00236 -0.00030 -0.00245 -0.04709 -0.04955 2.95281 D12 1.96802 -0.00047 -0.00035 -0.03960 -0.03994 1.92808 D13 -1.13829 -0.00072 -0.00295 -0.05282 -0.05575 -1.19404 D14 -2.31606 0.00013 0.00071 -0.03571 -0.03500 -2.35105 D15 0.86082 -0.00012 -0.00189 -0.04893 -0.05081 0.81001 D16 -2.29813 0.00057 -0.00971 0.14533 0.13562 -2.16252 D17 0.83670 0.00051 -0.00869 0.14000 0.13130 0.96800 D18 1.85143 0.00055 -0.00899 0.14338 0.13440 1.98583 D19 -1.29692 0.00049 -0.00797 0.13805 0.13008 -1.16684 D20 -0.18521 -0.00024 -0.00981 0.13767 0.12786 -0.05735 D21 2.94962 -0.00030 -0.00879 0.13234 0.12354 3.07317 D22 -3.10526 -0.00057 -0.00225 -0.01745 -0.01971 -3.12497 D23 0.01847 0.00018 0.00036 0.00123 0.00159 0.02006 D24 -0.00035 -0.00032 0.00045 -0.00373 -0.00328 -0.00363 D25 3.12338 0.00042 0.00306 0.01495 0.01802 3.14140 D26 -3.13878 -0.00006 0.00064 -0.00574 -0.00509 3.13931 D27 0.00727 -0.00026 0.00036 -0.01111 -0.01074 -0.00348 D28 0.00984 0.00000 -0.00041 -0.00019 -0.00061 0.00923 D29 -3.12730 -0.00020 -0.00069 -0.00557 -0.00626 -3.13356 Item Value Threshold Converged? Maximum Force 0.002392 0.000450 NO RMS Force 0.000652 0.000300 NO Maximum Displacement 0.244535 0.001800 NO RMS Displacement 0.070037 0.001200 NO Predicted change in Energy=-2.614345D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842720 -0.948937 -0.258935 2 6 0 0.472082 -0.806787 0.536889 3 1 0 -1.328420 -1.881988 0.020514 4 1 0 -0.601644 -1.034786 -1.315405 5 1 0 0.243599 -0.608784 1.580668 6 1 0 1.002989 -1.752499 0.504833 7 6 0 -1.850871 0.165539 -0.076537 8 6 0 -1.832705 1.116879 0.832023 9 1 0 -2.669685 0.135362 -0.775416 10 1 0 -2.611514 1.854053 0.881424 11 1 0 -1.052162 1.212988 1.561774 12 6 0 1.362868 0.279264 -0.018530 13 6 0 2.606001 0.099549 -0.407766 14 1 0 0.914126 1.253088 -0.096536 15 1 0 3.198828 0.904875 -0.798445 16 1 0 3.088751 -0.859474 -0.353096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543453 0.000000 3 H 1.088384 2.159747 0.000000 4 H 1.087022 2.153106 1.740871 0.000000 5 H 2.163316 1.086685 2.554677 3.046827 0.000000 6 H 2.153066 1.085017 2.384701 2.530459 1.744184 7 C 1.513834 2.591875 2.115358 2.129822 2.780775 8 C 2.537293 3.016560 3.147388 3.279729 2.801681 9 H 2.186380 3.532774 2.549941 2.436726 3.819963 10 H 3.505111 4.087461 4.042957 4.148618 3.834864 11 H 2.834214 2.730055 3.468527 3.678807 2.235667 12 C 2.535921 1.510463 3.451893 2.695908 2.144488 13 C 3.607652 2.503484 4.426012 3.521294 3.168052 14 H 2.821666 2.199935 3.856347 3.002926 2.594068 15 H 4.479040 3.485405 5.378965 4.298036 4.084693 16 H 3.933617 2.764382 4.549343 3.817825 3.449229 6 7 8 9 10 6 H 0.000000 7 C 3.487316 0.000000 8 C 4.047411 1.315621 0.000000 9 H 4.323377 1.076940 2.061013 0.000000 10 H 5.119929 2.085029 1.073504 2.387970 0.000000 11 H 3.759639 2.102177 1.072856 3.039756 1.818081 12 C 2.128728 3.216274 3.411264 4.105493 4.368706 13 C 2.613918 4.469651 4.719549 5.288603 5.653562 14 H 3.066446 2.971258 2.902732 3.814957 3.707790 15 H 3.685360 5.154340 5.293362 5.918794 6.122334 16 H 2.425684 5.052426 5.434262 5.858980 6.432752 11 12 13 14 15 11 H 0.000000 12 C 3.033410 0.000000 13 C 4.301279 1.314984 0.000000 14 H 2.572527 1.075075 2.071221 0.000000 15 H 4.872010 2.090551 1.073603 2.415324 0.000000 16 H 5.010888 2.094596 1.075064 3.042653 1.823014 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668549 1.089466 -0.207462 2 6 0 -0.504642 0.579154 0.655933 3 1 0 1.075921 1.992161 0.243945 4 1 0 0.282059 1.382349 -1.180325 5 1 0 -0.119285 0.179503 1.590098 6 1 0 -1.140675 1.420092 0.911953 7 6 0 1.813732 0.119924 -0.408053 8 6 0 2.025347 -1.008597 0.234224 9 1 0 2.524299 0.428722 -1.156076 10 1 0 2.883676 -1.617287 0.021674 11 1 0 1.364136 -1.382482 0.991872 12 6 0 -1.329559 -0.464993 -0.058747 13 6 0 -2.625506 -0.380580 -0.265088 14 1 0 -0.785683 -1.319271 -0.419573 15 1 0 -3.167744 -1.150009 -0.781402 16 1 0 -3.204232 0.459980 0.072990 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4087031 1.9542858 1.7283762 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 219.1849196987 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.689573659 A.U. after 11 cycles Convg = 0.3547D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000502417 -0.001247622 -0.001059310 2 6 0.001234666 -0.001348937 0.001254914 3 1 0.000424054 -0.000005029 0.000232453 4 1 -0.000106108 0.000381408 0.000693746 5 1 0.000093383 0.000211693 -0.000786076 6 1 -0.000220878 0.000125564 -0.000113686 7 6 -0.000153351 0.000166673 -0.001575044 8 6 0.000260957 0.001448637 0.001084215 9 1 -0.000091235 0.000008796 0.000143834 10 1 -0.000236142 -0.000335132 0.000007442 11 1 -0.000034813 -0.000246778 -0.000034253 12 6 -0.002436951 0.001382762 0.000808760 13 6 0.001890302 -0.000688923 -0.000687688 14 1 0.000433832 0.000074935 -0.000077984 15 1 -0.000295786 0.000052262 -0.000127002 16 1 -0.000259512 0.000019692 0.000235678 ------------------------------------------------------------------- Cartesian Forces: Max 0.002436951 RMS 0.000778094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001517767 RMS 0.000393883 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 6 7 DE= -2.54D-04 DEPred=-2.61D-04 R= 9.72D-01 SS= 1.41D+00 RLast= 3.50D-01 DXNew= 2.0637D+00 1.0512D+00 Trust test= 9.72D-01 RLast= 3.50D-01 DXMaxT set to 1.23D+00 ITU= 1 1 1 0 1 0 0 Eigenvalues --- 0.00162 0.00240 0.01004 0.01256 0.01529 Eigenvalues --- 0.02657 0.02682 0.02768 0.03303 0.03743 Eigenvalues --- 0.04367 0.05284 0.05506 0.09173 0.09878 Eigenvalues --- 0.12870 0.13730 0.14870 0.15990 0.15999 Eigenvalues --- 0.16012 0.16102 0.16349 0.20928 0.22123 Eigenvalues --- 0.22717 0.27687 0.28394 0.29140 0.36271 Eigenvalues --- 0.36862 0.37214 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37242 0.37267 0.37740 0.41919 Eigenvalues --- 0.54045 0.70710 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.23775663D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07596 -0.07596 Iteration 1 RMS(Cart)= 0.03136511 RMS(Int)= 0.00039723 Iteration 2 RMS(Cart)= 0.00059344 RMS(Int)= 0.00001190 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00001190 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91670 0.00062 -0.00009 0.00304 0.00295 2.91965 R2 2.05675 -0.00013 0.00001 -0.00046 -0.00044 2.05630 R3 2.05417 -0.00073 0.00002 -0.00226 -0.00225 2.05193 R4 2.86073 0.00089 -0.00048 0.00439 0.00391 2.86464 R5 2.05354 -0.00074 0.00013 -0.00213 -0.00200 2.05153 R6 2.05038 -0.00021 0.00000 -0.00087 -0.00086 2.04952 R7 2.85436 0.00015 -0.00031 0.00111 0.00080 2.85516 R8 2.48616 0.00136 -0.00010 0.00198 0.00188 2.48804 R9 2.03512 -0.00002 -0.00003 -0.00048 -0.00051 2.03461 R10 2.02863 -0.00006 0.00000 -0.00024 -0.00024 2.02839 R11 2.02740 -0.00007 0.00009 -0.00057 -0.00048 2.02693 R12 2.48496 0.00152 -0.00006 0.00225 0.00219 2.48714 R13 2.03160 -0.00011 0.00003 -0.00051 -0.00048 2.03112 R14 2.02882 -0.00008 -0.00001 -0.00031 -0.00031 2.02850 R15 2.03158 -0.00012 -0.00001 -0.00053 -0.00053 2.03105 A1 1.90362 -0.00032 0.00021 -0.00084 -0.00063 1.90299 A2 1.89597 0.00001 0.00012 -0.00291 -0.00279 1.89317 A3 2.02347 -0.00004 -0.00064 -0.00036 -0.00100 2.02247 A4 1.85543 0.00016 0.00027 0.00445 0.00473 1.86016 A5 1.87864 0.00039 -0.00038 0.00314 0.00277 1.88140 A6 1.89963 -0.00017 0.00049 -0.00296 -0.00247 1.89715 A7 1.91020 0.00025 0.00015 0.00066 0.00080 1.91101 A8 1.89791 0.00002 -0.00032 -0.00036 -0.00068 1.89723 A9 1.95951 -0.00067 -0.00040 -0.00478 -0.00519 1.95433 A10 1.86510 0.00005 0.00024 0.00437 0.00462 1.86971 A11 1.92429 0.00001 0.00024 -0.00142 -0.00118 1.92311 A12 1.90421 0.00037 0.00011 0.00200 0.00211 1.90632 A13 2.22227 -0.00011 -0.00045 -0.00092 -0.00141 2.22086 A14 1.99053 0.00016 0.00022 0.00194 0.00213 1.99266 A15 2.07022 -0.00005 0.00025 -0.00131 -0.00109 2.06913 A16 2.11568 -0.00020 0.00005 -0.00216 -0.00213 2.11355 A17 2.14666 -0.00010 -0.00011 -0.00104 -0.00118 2.14549 A18 2.02083 0.00030 0.00007 0.00324 0.00328 2.02412 A19 2.17499 -0.00098 0.00000 -0.00571 -0.00572 2.16927 A20 2.01731 0.00092 0.00002 0.00617 0.00617 2.02348 A21 2.09084 0.00006 -0.00003 -0.00057 -0.00062 2.09022 A22 2.12611 -0.00013 -0.00003 -0.00150 -0.00153 2.12458 A23 2.13101 -0.00024 -0.00002 -0.00244 -0.00246 2.12855 A24 2.02606 0.00037 0.00005 0.00394 0.00399 2.03005 D1 -1.23578 -0.00021 -0.00170 0.00001 -0.00170 -1.23747 D2 0.79580 0.00000 -0.00151 0.00540 0.00389 0.79969 D3 2.90460 0.00005 -0.00185 0.00462 0.00277 2.90737 D4 3.03202 -0.00023 -0.00220 -0.00325 -0.00545 3.02658 D5 -1.21959 -0.00002 -0.00201 0.00215 0.00014 -1.21945 D6 0.88922 0.00003 -0.00235 0.00136 -0.00098 0.88823 D7 0.88730 0.00002 -0.00249 0.00324 0.00074 0.88804 D8 2.91887 0.00023 -0.00230 0.00863 0.00633 2.92520 D9 -1.25551 0.00028 -0.00264 0.00785 0.00521 -1.25030 D10 -0.20825 -0.00015 -0.00256 -0.03955 -0.04212 -0.25037 D11 2.95281 0.00006 -0.00376 -0.02169 -0.02544 2.92737 D12 1.92808 -0.00030 -0.00303 -0.03845 -0.04149 1.88660 D13 -1.19404 -0.00009 -0.00423 -0.02058 -0.02481 -1.21885 D14 -2.35105 0.00001 -0.00266 -0.03308 -0.03575 -2.38680 D15 0.81001 0.00022 -0.00386 -0.01522 -0.01907 0.79094 D16 -2.16252 0.00013 0.01030 0.04086 0.05117 -2.11134 D17 0.96800 0.00000 0.00997 0.02964 0.03961 1.00761 D18 1.98583 0.00027 0.01021 0.04436 0.05457 2.04041 D19 -1.16684 0.00013 0.00988 0.03314 0.04301 -1.12383 D20 -0.05735 -0.00002 0.00971 0.03869 0.04841 -0.00894 D21 3.07317 -0.00015 0.00938 0.02747 0.03685 3.11001 D22 -3.12497 0.00039 -0.00150 0.02036 0.01885 -3.10611 D23 0.02006 -0.00001 0.00012 0.00675 0.00686 0.02692 D24 -0.00363 0.00017 -0.00025 0.00181 0.00156 -0.00207 D25 3.14140 -0.00023 0.00137 -0.01181 -0.01043 3.13097 D26 3.13931 -0.00024 -0.00039 -0.01346 -0.01384 3.12547 D27 -0.00348 -0.00019 -0.00082 -0.01178 -0.01258 -0.01606 D28 0.00923 -0.00011 -0.00005 -0.00184 -0.00190 0.00733 D29 -3.13356 -0.00005 -0.00048 -0.00016 -0.00065 -3.13420 Item Value Threshold Converged? Maximum Force 0.001518 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.088002 0.001800 NO RMS Displacement 0.031481 0.001200 NO Predicted change in Energy=-4.671813D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.830794 -0.945734 -0.254378 2 6 0 0.477163 -0.799125 0.554833 3 1 0 -1.320123 -1.875872 0.027525 4 1 0 -0.576358 -1.035881 -1.306125 5 1 0 0.239196 -0.591252 1.593457 6 1 0 1.008159 -1.744527 0.531868 7 6 0 -1.838214 0.175356 -0.092437 8 6 0 -1.848594 1.109508 0.835316 9 1 0 -2.637321 0.157577 -0.813776 10 1 0 -2.632530 1.841566 0.876201 11 1 0 -1.093698 1.186793 1.593365 12 6 0 1.368536 0.285781 -0.003033 13 6 0 2.596955 0.088402 -0.432282 14 1 0 0.935318 1.267861 -0.058543 15 1 0 3.189567 0.887780 -0.834864 16 1 0 3.062261 -0.879888 -0.399664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545014 0.000000 3 H 1.088149 2.160480 0.000000 4 H 1.085834 2.151540 1.742812 0.000000 5 H 2.164493 1.085624 2.556143 3.044733 0.000000 6 H 2.153602 1.084559 2.385898 2.528061 1.745944 7 C 1.515903 2.594136 2.119043 2.128947 2.783084 8 C 2.539168 3.021705 3.137563 3.287408 2.797540 9 H 2.189466 3.533890 2.564705 2.431937 3.824900 10 H 3.506210 4.092276 4.032619 4.155731 3.831432 11 H 2.833892 2.736791 3.447178 3.689846 2.222172 12 C 2.533151 1.510887 3.450009 2.688392 2.143216 13 C 3.584766 2.501123 4.406052 3.478150 3.181914 14 H 2.838575 2.204216 3.870075 3.024708 2.582633 15 H 4.456685 3.483395 5.358992 4.254968 4.097435 16 H 3.896321 2.756867 4.514395 3.753072 3.467786 6 7 8 9 10 6 H 0.000000 7 C 3.489634 0.000000 8 C 4.049523 1.316614 0.000000 9 H 4.326463 1.076670 2.061011 0.000000 10 H 5.121841 2.084576 1.073376 2.385764 0.000000 11 H 3.759949 2.102198 1.072604 3.039142 1.819631 12 C 2.130291 3.209896 3.425096 4.089087 4.382015 13 C 2.610265 4.449019 4.734170 5.248615 5.668618 14 H 3.070566 2.981140 2.928178 3.816655 3.732617 15 H 3.681785 5.131991 5.312413 5.872501 6.142823 16 H 2.415509 5.022208 5.440530 5.808016 6.439316 11 12 13 14 15 11 H 0.000000 12 C 3.069675 0.000000 13 C 4.350934 1.316140 0.000000 14 H 2.617686 1.074821 2.071676 0.000000 15 H 4.932754 2.090574 1.073437 2.414285 0.000000 16 H 5.051269 2.093992 1.074783 3.041886 1.824899 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652259 1.088251 -0.204680 2 6 0 -0.506528 0.565308 0.673280 3 1 0 1.060278 1.990380 0.246709 4 1 0 0.248332 1.379953 -1.169453 5 1 0 -0.106465 0.160993 1.597974 6 1 0 -1.145195 1.400391 0.939755 7 6 0 1.799408 0.123190 -0.429777 8 6 0 2.047658 -0.987733 0.231808 9 1 0 2.485151 0.426089 -1.202582 10 1 0 2.911936 -1.584118 0.009355 11 1 0 1.417516 -1.349733 1.020704 12 6 0 -1.328875 -0.481825 -0.040890 13 6 0 -2.618942 -0.376073 -0.279149 14 1 0 -0.792632 -1.348625 -0.381981 15 1 0 -3.160608 -1.140006 -0.803814 16 1 0 -3.188199 0.477971 0.039777 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4092355 1.9505326 1.7344896 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 219.1477586962 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.689606060 A.U. after 11 cycles Convg = 0.2110D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000243636 0.000335866 -0.000648468 2 6 0.000260880 0.000317897 0.000573640 3 1 0.000058874 0.000085893 0.000005240 4 1 0.000002907 -0.000219021 0.000104343 5 1 0.000027869 -0.000281837 -0.000116573 6 1 -0.000010347 0.000099261 0.000018900 7 6 -0.000210292 -0.000422029 0.000514820 8 6 -0.000126121 -0.000193901 0.000113217 9 1 0.000093017 0.000052060 -0.000276154 10 1 0.000174084 0.000206376 -0.000097520 11 1 0.000132123 0.000159511 -0.000013567 12 6 -0.000465325 -0.000122642 -0.000288566 13 6 0.000174997 0.000047147 -0.000093368 14 1 -0.000081662 -0.000053777 0.000163443 15 1 0.000139838 -0.000032998 0.000070264 16 1 0.000072793 0.000022194 -0.000029650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648468 RMS 0.000226221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000373548 RMS 0.000137774 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 6 7 8 DE= -3.24D-05 DEPred=-4.67D-05 R= 6.94D-01 SS= 1.41D+00 RLast= 1.43D-01 DXNew= 2.0637D+00 4.2821D-01 Trust test= 6.94D-01 RLast= 1.43D-01 DXMaxT set to 1.23D+00 ITU= 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00144 0.00242 0.01041 0.01259 0.01763 Eigenvalues --- 0.02655 0.02683 0.02796 0.03647 0.03990 Eigenvalues --- 0.04352 0.05303 0.05506 0.09078 0.09835 Eigenvalues --- 0.12875 0.13716 0.15179 0.15965 0.16000 Eigenvalues --- 0.16022 0.16102 0.16397 0.21168 0.21844 Eigenvalues --- 0.22717 0.27659 0.28176 0.29152 0.36271 Eigenvalues --- 0.36846 0.37167 0.37227 0.37230 0.37230 Eigenvalues --- 0.37231 0.37253 0.37289 0.37539 0.41772 Eigenvalues --- 0.53995 0.68770 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-3.98502123D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75667 0.28346 -0.04013 Iteration 1 RMS(Cart)= 0.00658113 RMS(Int)= 0.00001905 Iteration 2 RMS(Cart)= 0.00002307 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91965 0.00026 -0.00076 0.00159 0.00083 2.92048 R2 2.05630 -0.00010 0.00011 -0.00015 -0.00004 2.05627 R3 2.05193 -0.00008 0.00056 -0.00069 -0.00014 2.05179 R4 2.86464 -0.00016 -0.00121 0.00048 -0.00072 2.86392 R5 2.05153 -0.00017 0.00055 -0.00087 -0.00032 2.05122 R6 2.04952 -0.00009 0.00021 -0.00028 -0.00007 2.04945 R7 2.85516 -0.00013 -0.00036 -0.00025 -0.00061 2.85455 R8 2.48804 0.00012 -0.00051 0.00063 0.00012 2.48816 R9 2.03461 0.00012 0.00011 0.00026 0.00037 2.03498 R10 2.02839 0.00001 0.00006 0.00000 0.00006 2.02844 R11 2.02693 0.00009 0.00017 0.00010 0.00026 2.02719 R12 2.48714 0.00037 -0.00057 0.00112 0.00055 2.48770 R13 2.03112 -0.00002 0.00013 -0.00017 -0.00004 2.03108 R14 2.02850 0.00003 0.00007 0.00001 0.00008 2.02858 R15 2.03105 0.00001 0.00013 -0.00006 0.00007 2.03111 A1 1.90299 0.00001 0.00026 -0.00121 -0.00095 1.90204 A2 1.89317 0.00011 0.00074 -0.00003 0.00072 1.89389 A3 2.02247 -0.00033 -0.00010 -0.00016 -0.00026 2.02221 A4 1.86016 -0.00009 -0.00101 -0.00011 -0.00112 1.85904 A5 1.88140 0.00016 -0.00087 0.00133 0.00046 1.88186 A6 1.89715 0.00014 0.00086 0.00019 0.00105 1.89820 A7 1.91101 0.00005 -0.00011 0.00065 0.00054 1.91154 A8 1.89723 0.00010 0.00000 -0.00045 -0.00046 1.89678 A9 1.95433 -0.00029 0.00105 -0.00152 -0.00047 1.95386 A10 1.86971 -0.00011 -0.00100 0.00008 -0.00091 1.86880 A11 1.92311 0.00015 0.00042 0.00081 0.00123 1.92434 A12 1.90632 0.00011 -0.00045 0.00048 0.00002 1.90634 A13 2.22086 -0.00008 0.00011 0.00076 0.00086 2.22172 A14 1.99266 -0.00007 -0.00040 -0.00097 -0.00137 1.99128 A15 2.06913 0.00016 0.00040 0.00035 0.00075 2.06988 A16 2.11355 0.00007 0.00055 -0.00020 0.00034 2.11389 A17 2.14549 0.00003 0.00023 0.00034 0.00057 2.14606 A18 2.02412 -0.00010 -0.00076 -0.00012 -0.00089 2.02323 A19 2.16927 0.00019 0.00139 -0.00074 0.00066 2.16993 A20 2.02348 -0.00025 -0.00149 0.00059 -0.00090 2.02258 A21 2.09022 0.00006 0.00014 0.00018 0.00031 2.09053 A22 2.12458 0.00010 0.00036 0.00031 0.00067 2.12525 A23 2.12855 0.00003 0.00059 -0.00025 0.00033 2.12889 A24 2.03005 -0.00013 -0.00094 -0.00006 -0.00100 2.02905 D1 -1.23747 0.00009 -0.00049 0.00914 0.00865 -1.22882 D2 0.79969 0.00005 -0.00174 0.00934 0.00760 0.80729 D3 2.90737 0.00007 -0.00165 0.00867 0.00702 2.91439 D4 3.02658 0.00013 0.00016 0.00993 0.01010 3.03667 D5 -1.21945 0.00009 -0.00110 0.01014 0.00904 -1.21041 D6 0.88823 0.00010 -0.00100 0.00947 0.00847 0.89670 D7 0.88804 0.00009 -0.00150 0.00983 0.00833 0.89637 D8 2.92520 0.00005 -0.00275 0.01003 0.00728 2.93248 D9 -1.25030 0.00006 -0.00266 0.00936 0.00670 -1.24360 D10 -0.25037 0.00020 0.00890 -0.01016 -0.00126 -0.25163 D11 2.92737 -0.00006 0.00420 -0.01459 -0.01039 2.91698 D12 1.88660 0.00012 0.00849 -0.01081 -0.00232 1.88428 D13 -1.21885 -0.00014 0.00380 -0.01525 -0.01145 -1.23030 D14 -2.38680 0.00018 0.00729 -0.01015 -0.00285 -2.38966 D15 0.79094 -0.00008 0.00260 -0.01458 -0.01198 0.77896 D16 -2.11134 -0.00007 -0.00701 0.00407 -0.00294 -2.11428 D17 1.00761 0.00005 -0.00437 0.00570 0.00133 1.00894 D18 2.04041 -0.00004 -0.00789 0.00371 -0.00417 2.03623 D19 -1.12383 0.00008 -0.00525 0.00534 0.00009 -1.12373 D20 -0.00894 -0.00006 -0.00665 0.00285 -0.00380 -0.01274 D21 3.11001 0.00005 -0.00401 0.00448 0.00047 3.11049 D22 -3.10611 -0.00037 -0.00538 -0.00439 -0.00977 -3.11588 D23 0.02692 0.00002 -0.00161 -0.00156 -0.00316 0.02376 D24 -0.00207 -0.00011 -0.00051 0.00019 -0.00032 -0.00238 D25 3.13097 0.00028 0.00326 0.00303 0.00629 3.13726 D26 3.12547 0.00015 0.00316 0.00108 0.00424 3.12971 D27 -0.01606 0.00005 0.00263 -0.00069 0.00194 -0.01412 D28 0.00733 0.00003 0.00044 -0.00061 -0.00017 0.00716 D29 -3.13420 -0.00006 -0.00009 -0.00237 -0.00247 -3.13667 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000138 0.000300 YES Maximum Displacement 0.017513 0.001800 NO RMS Displacement 0.006582 0.001200 NO Predicted change in Energy=-9.125503D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.832691 -0.948903 -0.252352 2 6 0 0.477206 -0.802648 0.554615 3 1 0 -1.322796 -1.877329 0.033739 4 1 0 -0.580791 -1.044254 -1.304175 5 1 0 0.241822 -0.599871 1.594659 6 1 0 1.009497 -1.747151 0.526900 7 6 0 -1.837145 0.174506 -0.091648 8 6 0 -1.845592 1.110803 0.834052 9 1 0 -2.631531 0.161235 -0.818568 10 1 0 -2.623263 1.849890 0.868426 11 1 0 -1.092072 1.187241 1.593751 12 6 0 1.365010 0.285176 -0.002387 13 6 0 2.594152 0.092595 -0.432642 14 1 0 0.929499 1.266508 -0.052528 15 1 0 3.185669 0.894891 -0.831121 16 1 0 3.062550 -0.874345 -0.403262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545451 0.000000 3 H 1.088130 2.160153 0.000000 4 H 1.085761 2.152402 1.742011 0.000000 5 H 2.165145 1.085456 2.552724 3.045884 0.000000 6 H 2.153622 1.084521 2.387414 2.525058 1.745189 7 C 1.515520 2.593975 2.119034 2.129325 2.786646 8 C 2.539416 3.022378 3.137316 3.288770 2.803966 9 H 2.188340 3.532556 2.568066 2.427870 3.828722 10 H 3.506499 4.092351 4.034858 4.155473 3.838939 11 H 2.835223 2.738995 3.446514 3.693096 2.230032 12 C 2.532849 1.510565 3.449933 2.692244 2.143692 13 C 3.586151 2.501519 4.409149 3.483139 3.181653 14 H 2.837832 2.203315 3.868332 3.031042 2.582536 15 H 4.458898 3.483917 5.362784 4.262662 4.096945 16 H 3.898877 2.758020 4.519758 3.756920 3.467497 6 7 8 9 10 6 H 0.000000 7 C 3.489805 0.000000 8 C 4.051392 1.316679 0.000000 9 H 4.325426 1.076865 2.061682 0.000000 10 H 5.123698 2.084858 1.073407 2.386959 0.000000 11 H 3.763697 2.102698 1.072743 3.040051 1.819270 12 C 2.129996 3.205310 3.418955 4.080913 4.371837 13 C 2.610846 4.445152 4.727852 5.240364 5.657055 14 H 3.069898 2.974612 2.917430 3.806492 3.716263 15 H 3.682435 5.127810 5.304056 5.863295 6.127330 16 H 2.417027 5.020379 5.437060 5.802368 6.431727 11 12 13 14 15 11 H 0.000000 12 C 3.065719 0.000000 13 C 4.346581 1.316433 0.000000 14 H 2.608308 1.074801 2.072107 0.000000 15 H 4.925905 2.091256 1.073479 2.415493 0.000000 16 H 5.049663 2.094477 1.074818 3.042396 1.824395 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654185 1.089773 -0.205965 2 6 0 -0.507234 0.570988 0.671752 3 1 0 1.064157 1.990734 0.245940 4 1 0 0.252386 1.383802 -1.170840 5 1 0 -0.110449 0.173811 1.600745 6 1 0 -1.147307 1.407332 0.930641 7 6 0 1.798049 0.120964 -0.429092 8 6 0 2.043716 -0.989715 0.233996 9 1 0 2.479180 0.417107 -1.208834 10 1 0 2.901503 -1.593512 0.006331 11 1 0 1.414768 -1.348055 1.025699 12 6 0 -1.326067 -0.480615 -0.039198 13 6 0 -2.616325 -0.379496 -0.280039 14 1 0 -0.787342 -1.349013 -0.372150 15 1 0 -3.156345 -1.148508 -0.799035 16 1 0 -3.188494 0.474905 0.032779 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3830347 1.9549695 1.7364991 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 219.1726357956 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.689614300 A.U. after 9 cycles Convg = 0.3398D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157730 -0.000146419 0.000022923 2 6 0.000140550 -0.000038571 0.000060582 3 1 0.000006369 0.000026154 0.000030454 4 1 0.000061864 0.000030634 0.000093302 5 1 -0.000062044 -0.000028189 -0.000056754 6 1 0.000008449 0.000033547 -0.000013486 7 6 -0.000048048 0.000083439 -0.000218643 8 6 0.000077397 0.000000352 -0.000039902 9 1 -0.000056155 0.000042502 0.000086911 10 1 -0.000019934 -0.000031569 0.000024483 11 1 0.000040815 -0.000048317 -0.000012783 12 6 0.000099059 0.000113588 -0.000011561 13 6 -0.000048909 0.000036994 0.000098752 14 1 0.000002475 -0.000058251 -0.000012346 15 1 -0.000018376 -0.000002803 -0.000018577 16 1 -0.000025782 -0.000013091 -0.000033355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218643 RMS 0.000068008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000313637 RMS 0.000066443 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -8.24D-06 DEPred=-9.13D-06 R= 9.03D-01 SS= 1.41D+00 RLast= 3.51D-02 DXNew= 2.0637D+00 1.0539D-01 Trust test= 9.03D-01 RLast= 3.51D-02 DXMaxT set to 1.23D+00 ITU= 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00160 0.00234 0.01027 0.01259 0.01790 Eigenvalues --- 0.02671 0.02688 0.02812 0.03679 0.04271 Eigenvalues --- 0.04494 0.05304 0.05506 0.09013 0.09737 Eigenvalues --- 0.12866 0.13698 0.15144 0.15981 0.16000 Eigenvalues --- 0.16024 0.16111 0.16738 0.21159 0.22343 Eigenvalues --- 0.23294 0.26884 0.27856 0.29277 0.36234 Eigenvalues --- 0.36682 0.37016 0.37228 0.37230 0.37230 Eigenvalues --- 0.37232 0.37263 0.37328 0.37381 0.41122 Eigenvalues --- 0.54043 0.68991 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-6.30879210D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91202 0.06452 0.00436 0.01910 Iteration 1 RMS(Cart)= 0.00240079 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92048 0.00009 -0.00012 0.00056 0.00044 2.92092 R2 2.05627 -0.00002 0.00001 -0.00005 -0.00004 2.05623 R3 2.05179 -0.00008 0.00006 -0.00023 -0.00017 2.05162 R4 2.86392 0.00002 0.00009 -0.00001 0.00008 2.86400 R5 2.05122 -0.00005 0.00004 -0.00015 -0.00011 2.05111 R6 2.04945 -0.00002 0.00003 -0.00008 -0.00006 2.04939 R7 2.85455 0.00005 0.00011 0.00012 0.00024 2.85479 R8 2.48816 -0.00008 -0.00003 -0.00016 -0.00019 2.48797 R9 2.03498 -0.00002 -0.00001 0.00001 0.00000 2.03498 R10 2.02844 -0.00001 0.00000 0.00000 0.00000 2.02844 R11 2.02719 0.00002 -0.00004 0.00006 0.00003 2.02722 R12 2.48770 -0.00011 -0.00008 -0.00011 -0.00019 2.48751 R13 2.03108 -0.00005 0.00001 -0.00020 -0.00019 2.03089 R14 2.02858 -0.00001 0.00000 -0.00001 0.00000 2.02858 R15 2.03111 0.00000 0.00001 0.00000 0.00001 2.03112 A1 1.90204 0.00002 0.00005 -0.00012 -0.00008 1.90197 A2 1.89389 0.00000 -0.00003 -0.00039 -0.00042 1.89347 A3 2.02221 -0.00016 0.00021 -0.00047 -0.00026 2.02195 A4 1.85904 0.00001 -0.00008 0.00045 0.00037 1.85941 A5 1.88186 0.00008 -0.00001 0.00005 0.00004 1.88190 A6 1.89820 0.00006 -0.00016 0.00056 0.00041 1.89861 A7 1.91154 -0.00008 -0.00010 -0.00062 -0.00073 1.91082 A8 1.89678 0.00002 0.00014 -0.00010 0.00004 1.89681 A9 1.95386 0.00002 0.00026 0.00013 0.00040 1.95426 A10 1.86880 0.00002 -0.00009 0.00016 0.00007 1.86887 A11 1.92434 0.00001 -0.00014 0.00050 0.00036 1.92471 A12 1.90634 0.00000 -0.00008 -0.00008 -0.00016 1.90618 A13 2.22172 -0.00031 0.00007 -0.00088 -0.00080 2.22092 A14 1.99128 0.00025 0.00002 0.00076 0.00077 1.99206 A15 2.06988 0.00006 -0.00010 0.00011 0.00000 2.06988 A16 2.11389 0.00004 0.00001 0.00016 0.00016 2.11405 A17 2.14606 -0.00008 0.00000 -0.00032 -0.00031 2.14575 A18 2.02323 0.00004 -0.00002 0.00017 0.00015 2.02338 A19 2.16993 0.00001 0.00008 -0.00007 0.00001 2.16994 A20 2.02258 -0.00002 -0.00007 0.00004 -0.00003 2.02255 A21 2.09053 0.00001 -0.00001 0.00002 0.00001 2.09055 A22 2.12525 0.00000 -0.00002 0.00005 0.00003 2.12528 A23 2.12889 -0.00001 0.00003 -0.00007 -0.00003 2.12886 A24 2.02905 0.00002 -0.00002 0.00002 0.00000 2.02905 D1 -1.22882 0.00003 -0.00029 0.00262 0.00233 -1.22649 D2 0.80729 0.00002 -0.00038 0.00241 0.00203 0.80932 D3 2.91439 0.00005 -0.00022 0.00233 0.00211 2.91651 D4 3.03667 0.00000 -0.00021 0.00237 0.00216 3.03883 D5 -1.21041 -0.00001 -0.00029 0.00216 0.00186 -1.20854 D6 0.89670 0.00003 -0.00013 0.00208 0.00194 0.89864 D7 0.89637 0.00004 -0.00012 0.00226 0.00214 0.89851 D8 2.93248 0.00003 -0.00021 0.00205 0.00184 2.93432 D9 -1.24360 0.00006 -0.00005 0.00197 0.00192 -1.24168 D10 -0.25163 0.00000 0.00174 -0.00097 0.00078 -0.25085 D11 2.91698 0.00003 0.00246 -0.00043 0.00202 2.91900 D12 1.88428 -0.00002 0.00194 -0.00141 0.00053 1.88481 D13 -1.23030 0.00001 0.00265 -0.00088 0.00177 -1.22852 D14 -2.38966 0.00007 0.00176 -0.00056 0.00120 -2.38846 D15 0.77896 0.00009 0.00247 -0.00003 0.00244 0.78140 D16 -2.11428 -0.00003 -0.00353 0.00051 -0.00302 -2.11731 D17 1.00894 -0.00004 -0.00355 0.00014 -0.00341 1.00553 D18 2.03623 0.00004 -0.00348 0.00086 -0.00262 2.03361 D19 -1.12373 0.00003 -0.00350 0.00049 -0.00301 -1.12674 D20 -0.01274 0.00001 -0.00324 0.00042 -0.00283 -0.01557 D21 3.11049 0.00000 -0.00327 0.00005 -0.00322 3.10727 D22 -3.11588 0.00005 0.00079 0.00016 0.00096 -3.11492 D23 0.02376 0.00001 0.00009 0.00066 0.00075 0.02451 D24 -0.00238 0.00003 0.00005 -0.00038 -0.00033 -0.00271 D25 3.13726 -0.00001 -0.00065 0.00012 -0.00053 3.13672 D26 3.12971 -0.00003 0.00005 -0.00059 -0.00055 3.12916 D27 -0.01412 0.00003 0.00033 0.00065 0.00097 -0.01314 D28 0.00716 -0.00002 0.00007 -0.00021 -0.00014 0.00702 D29 -3.13667 0.00004 0.00035 0.00103 0.00138 -3.13529 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.008068 0.001800 NO RMS Displacement 0.002401 0.001200 NO Predicted change in Energy=-8.913885D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.833765 -0.949734 -0.252583 2 6 0 0.476832 -0.803502 0.553698 3 1 0 -1.324192 -1.877617 0.034636 4 1 0 -0.582051 -1.045952 -1.304278 5 1 0 0.241329 -0.602042 1.593910 6 1 0 1.009567 -1.747686 0.524840 7 6 0 -1.837372 0.174492 -0.091906 8 6 0 -1.843232 1.111358 0.833095 9 1 0 -2.633661 0.160853 -0.816733 10 1 0 -2.620445 1.850852 0.868958 11 1 0 -1.087803 1.187635 1.590933 12 6 0 1.364151 0.285262 -0.002576 13 6 0 2.594209 0.094126 -0.430546 14 1 0 0.927248 1.265771 -0.054483 15 1 0 3.185135 0.896856 -0.829021 16 1 0 3.063575 -0.872328 -0.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545683 0.000000 3 H 1.088109 2.160286 0.000000 4 H 1.085671 2.152229 1.742163 0.000000 5 H 2.164776 1.085398 2.551330 3.045408 0.000000 6 H 2.153831 1.084491 2.388224 2.524153 1.745165 7 C 1.515562 2.593996 2.119085 2.129592 2.786752 8 C 2.538862 3.021167 3.137023 3.288302 2.803565 9 H 2.188902 3.533161 2.568053 2.429647 3.828679 10 H 3.506188 4.091223 4.034581 4.155657 3.838228 11 H 2.833978 2.736524 3.445825 3.691469 2.229248 12 C 2.533486 1.510690 3.450597 2.693373 2.144016 13 C 3.587801 2.501551 4.411126 3.485945 3.181055 14 H 2.837053 2.203328 3.867533 3.030517 2.583876 15 H 4.460239 3.483969 5.364479 4.265215 4.096741 16 H 3.900914 2.757978 4.522437 3.759997 3.466372 6 7 8 9 10 6 H 0.000000 7 C 3.490015 0.000000 8 C 4.050631 1.316579 0.000000 9 H 4.326136 1.076864 2.061595 0.000000 10 H 5.122975 2.084861 1.073405 2.387012 0.000000 11 H 3.761864 2.102441 1.072757 3.039871 1.819366 12 C 2.129970 3.204684 3.415858 4.081768 4.368941 13 C 2.610770 4.445227 4.724661 5.242539 5.653973 14 H 3.069742 2.972442 2.913279 3.805514 3.712302 15 H 3.682341 5.127448 5.300294 5.865172 6.123561 16 H 2.416904 5.020990 5.434472 5.805104 6.429252 11 12 13 14 15 11 H 0.000000 12 C 3.060331 0.000000 13 C 4.340431 1.316333 0.000000 14 H 2.602677 1.074699 2.071940 0.000000 15 H 4.919220 2.091182 1.073477 2.415380 0.000000 16 H 5.044119 2.094371 1.074822 3.042217 1.824399 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655824 1.090327 -0.206334 2 6 0 -0.507062 0.572767 0.670572 3 1 0 1.066659 1.990560 0.246189 4 1 0 0.254714 1.384908 -1.171224 5 1 0 -0.110931 0.177103 1.600421 6 1 0 -1.147313 1.409508 0.927600 7 6 0 1.798480 0.119827 -0.428581 8 6 0 2.040640 -0.991409 0.234662 9 1 0 2.482234 0.415315 -1.206273 10 1 0 2.897973 -1.596627 0.009077 11 1 0 1.408990 -1.348662 1.024723 12 6 0 -1.325512 -0.479739 -0.039748 13 6 0 -2.616027 -0.380044 -0.279257 14 1 0 -0.786116 -1.347230 -0.373647 15 1 0 -3.155636 -1.149349 -0.798240 16 1 0 -3.188635 0.474094 0.033492 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3776838 1.9565066 1.7369679 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 219.1881604731 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.689615405 A.U. after 8 cycles Convg = 0.8900D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001297 -0.000072308 0.000009508 2 6 0.000032711 -0.000032251 0.000014408 3 1 0.000018195 0.000016009 0.000010217 4 1 0.000009583 0.000016940 0.000010195 5 1 0.000002981 0.000009977 0.000000018 6 1 -0.000004024 0.000004339 -0.000005839 7 6 -0.000059809 -0.000063195 -0.000169731 8 6 0.000057143 0.000115252 0.000062310 9 1 0.000001644 0.000015821 0.000038860 10 1 -0.000008270 -0.000018261 0.000017508 11 1 0.000003036 -0.000016221 -0.000010572 12 6 -0.000079837 0.000039516 0.000020051 13 6 0.000028531 -0.000034114 -0.000047755 14 1 0.000000099 0.000010459 0.000021200 15 1 -0.000005406 0.000005628 0.000014116 16 1 0.000002126 0.000002408 0.000015505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169731 RMS 0.000041413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000113690 RMS 0.000028951 Search for a local minimum. Step number 10 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 6 7 8 9 10 DE= -1.11D-06 DEPred=-8.91D-07 R= 1.24D+00 SS= 1.41D+00 RLast= 1.08D-02 DXNew= 2.0637D+00 3.2372D-02 Trust test= 1.24D+00 RLast= 1.08D-02 DXMaxT set to 1.23D+00 ITU= 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00161 0.00253 0.00794 0.01259 0.01778 Eigenvalues --- 0.02656 0.02788 0.02920 0.03676 0.04266 Eigenvalues --- 0.04447 0.05302 0.05386 0.09016 0.09577 Eigenvalues --- 0.12957 0.14187 0.15181 0.15887 0.15996 Eigenvalues --- 0.16031 0.16064 0.16396 0.20990 0.21614 Eigenvalues --- 0.22900 0.25274 0.27969 0.29225 0.35568 Eigenvalues --- 0.36614 0.37177 0.37228 0.37230 0.37231 Eigenvalues --- 0.37235 0.37258 0.37378 0.37462 0.39575 Eigenvalues --- 0.54216 0.70815 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.29288393D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30170 -0.25182 -0.03052 -0.02348 0.00412 Iteration 1 RMS(Cart)= 0.00156336 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92092 0.00000 0.00024 0.00002 0.00025 2.92117 R2 2.05623 -0.00002 -0.00002 -0.00002 -0.00004 2.05619 R3 2.05162 -0.00001 -0.00010 0.00005 -0.00005 2.05157 R4 2.86400 0.00002 0.00009 0.00002 0.00011 2.86410 R5 2.05111 0.00000 -0.00009 0.00009 -0.00001 2.05110 R6 2.04939 -0.00001 -0.00004 0.00003 -0.00001 2.04938 R7 2.85479 -0.00002 0.00007 -0.00014 -0.00007 2.85472 R8 2.48797 0.00011 -0.00001 0.00011 0.00010 2.48808 R9 2.03498 -0.00003 0.00001 -0.00007 -0.00006 2.03492 R10 2.02844 -0.00001 0.00000 -0.00001 -0.00001 2.02843 R11 2.02722 -0.00001 0.00001 -0.00003 -0.00002 2.02720 R12 2.48751 0.00003 0.00002 -0.00005 -0.00004 2.48747 R13 2.03089 0.00001 -0.00007 0.00001 -0.00006 2.03083 R14 2.02858 0.00000 0.00000 0.00000 -0.00001 2.02857 R15 2.03112 0.00000 0.00000 0.00001 0.00001 2.03113 A1 1.90197 -0.00001 -0.00009 -0.00015 -0.00024 1.90172 A2 1.89347 0.00003 -0.00015 0.00001 -0.00014 1.89333 A3 2.02195 -0.00007 -0.00008 0.00002 -0.00006 2.02189 A4 1.85941 0.00000 0.00013 0.00011 0.00024 1.85965 A5 1.88190 0.00005 0.00011 -0.00002 0.00009 1.88199 A6 1.89861 0.00000 0.00010 0.00004 0.00014 1.89875 A7 1.91082 0.00002 -0.00019 0.00011 -0.00008 1.91074 A8 1.89681 0.00000 -0.00001 -0.00017 -0.00018 1.89663 A9 1.95426 -0.00003 0.00002 0.00006 0.00008 1.95433 A10 1.86887 0.00000 0.00005 0.00004 0.00009 1.86896 A11 1.92471 -0.00001 0.00013 -0.00004 0.00009 1.92480 A12 1.90618 0.00003 -0.00001 0.00000 -0.00001 1.90618 A13 2.22092 -0.00011 -0.00020 -0.00022 -0.00042 2.22050 A14 1.99206 0.00009 0.00019 0.00022 0.00041 1.99247 A15 2.06988 0.00003 0.00000 -0.00001 0.00000 2.06988 A16 2.11405 0.00002 0.00002 0.00011 0.00013 2.11419 A17 2.14575 -0.00003 -0.00008 -0.00006 -0.00014 2.14560 A18 2.02338 0.00001 0.00006 -0.00005 0.00001 2.02339 A19 2.16994 -0.00002 -0.00007 -0.00003 -0.00011 2.16983 A20 2.02255 0.00001 0.00006 -0.00001 0.00006 2.02261 A21 2.09055 0.00001 0.00001 0.00005 0.00006 2.09061 A22 2.12528 -0.00001 0.00001 -0.00004 -0.00003 2.12525 A23 2.12886 0.00000 -0.00004 0.00008 0.00004 2.12889 A24 2.02905 0.00001 0.00003 -0.00004 -0.00001 2.02904 D1 -1.22649 0.00000 0.00119 0.00024 0.00144 -1.22506 D2 0.80932 0.00001 0.00115 0.00025 0.00140 0.81072 D3 2.91651 0.00003 0.00114 0.00018 0.00132 2.91783 D4 3.03883 -0.00001 0.00117 0.00018 0.00135 3.04019 D5 -1.20854 0.00000 0.00112 0.00020 0.00132 -1.20722 D6 0.89864 0.00002 0.00112 0.00012 0.00124 0.89988 D7 0.89851 0.00001 0.00121 0.00012 0.00133 0.89983 D8 2.93432 0.00002 0.00117 0.00013 0.00129 2.93561 D9 -1.24168 0.00004 0.00116 0.00005 0.00121 -1.24047 D10 -0.25085 0.00002 -0.00050 0.00183 0.00132 -0.24953 D11 2.91900 0.00002 -0.00020 0.00192 0.00173 2.92073 D12 1.88481 0.00000 -0.00059 0.00163 0.00104 1.88584 D13 -1.22852 0.00000 -0.00029 0.00172 0.00144 -1.22708 D14 -2.38846 0.00003 -0.00033 0.00178 0.00145 -2.38702 D15 0.78140 0.00003 -0.00002 0.00187 0.00185 0.78324 D16 -2.11731 0.00000 -0.00063 0.00170 0.00108 -2.11623 D17 1.00553 0.00001 -0.00074 0.00237 0.00163 1.00716 D18 2.03361 0.00001 -0.00050 0.00155 0.00106 2.03467 D19 -1.12674 0.00002 -0.00061 0.00222 0.00161 -1.12513 D20 -0.01557 0.00000 -0.00063 0.00153 0.00090 -0.01467 D21 3.10727 0.00001 -0.00074 0.00220 0.00145 3.10872 D22 -3.11492 0.00002 0.00025 0.00066 0.00091 -3.11402 D23 0.02451 0.00000 0.00019 -0.00008 0.00011 0.02462 D24 -0.00271 0.00002 -0.00007 0.00057 0.00050 -0.00221 D25 3.13672 0.00000 -0.00012 -0.00018 -0.00030 3.13642 D26 3.12916 0.00001 -0.00020 0.00101 0.00081 3.12998 D27 -0.01314 -0.00001 0.00019 -0.00039 -0.00019 -0.01334 D28 0.00702 0.00001 -0.00009 0.00032 0.00023 0.00725 D29 -3.13529 -0.00002 0.00031 -0.00108 -0.00077 -3.13606 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.005843 0.001800 NO RMS Displacement 0.001564 0.001200 NO Predicted change in Energy=-2.759353D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.833956 -0.950301 -0.252596 2 6 0 0.476681 -0.804030 0.553868 3 1 0 -1.324457 -1.877960 0.035144 4 1 0 -0.581982 -1.046968 -1.304158 5 1 0 0.240996 -0.603479 1.594211 6 1 0 1.009717 -1.748013 0.524213 7 6 0 -1.837337 0.174271 -0.092393 8 6 0 -1.841820 1.112082 0.831735 9 1 0 -2.634634 0.159975 -0.816049 10 1 0 -2.619111 1.851450 0.868365 11 1 0 -1.085391 1.188766 1.588517 12 6 0 1.363597 0.285435 -0.001574 13 6 0 2.593317 0.094717 -0.430634 14 1 0 0.926915 1.266119 -0.051391 15 1 0 3.184294 0.898058 -0.827795 16 1 0 3.062694 -0.871781 -0.402003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545816 0.000000 3 H 1.088089 2.160208 0.000000 4 H 1.085642 2.152219 1.742282 0.000000 5 H 2.164834 1.085395 2.550615 3.045410 0.000000 6 H 2.153811 1.084486 2.388397 2.523471 1.745218 7 C 1.515619 2.594109 2.119189 2.129722 2.787292 8 C 2.538698 3.020619 3.137288 3.287967 2.804041 9 H 2.189209 3.533590 2.567932 2.430708 3.829030 10 H 3.506157 4.090770 4.034710 4.155788 3.838456 11 H 2.833465 2.735288 3.446002 3.690460 2.229682 12 C 2.533632 1.510652 3.450689 2.693937 2.144046 13 C 3.587473 2.501428 4.411050 3.485544 3.181335 14 H 2.837898 2.203308 3.867996 3.032584 2.583388 15 H 4.460225 3.483857 5.364678 4.265545 4.096795 16 H 3.900303 2.757851 4.522232 3.758754 3.466819 6 7 8 9 10 6 H 0.000000 7 C 3.490142 0.000000 8 C 4.050429 1.316633 0.000000 9 H 4.326432 1.076831 2.061614 0.000000 10 H 5.122788 2.084983 1.073400 2.387169 0.000000 11 H 3.761235 2.102399 1.072746 3.039819 1.819358 12 C 2.129928 3.204151 3.413568 4.082273 4.367053 13 C 2.610590 4.444259 4.722187 5.242545 5.651806 14 H 3.069718 2.972357 2.910246 3.806952 3.709833 15 H 3.682173 5.126545 5.297326 5.865562 6.120900 16 H 2.416686 5.019999 5.432502 5.804782 6.427498 11 12 13 14 15 11 H 0.000000 12 C 3.056458 0.000000 13 C 4.336682 1.316313 0.000000 14 H 2.597048 1.074669 2.071932 0.000000 15 H 4.914599 2.091145 1.073474 2.415374 0.000000 16 H 5.041293 2.094379 1.074827 3.042219 1.824394 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656167 1.090687 -0.206449 2 6 0 -0.507046 0.573638 0.670559 3 1 0 1.067221 1.990720 0.246226 4 1 0 0.255066 1.385282 -1.171306 5 1 0 -0.111135 0.179182 1.601011 6 1 0 -1.147589 1.410553 0.926271 7 6 0 1.798458 0.119623 -0.428498 8 6 0 2.038885 -0.992283 0.234361 9 1 0 2.483534 0.415159 -1.204960 10 1 0 2.896329 -1.597797 0.010022 11 1 0 1.405891 -1.349374 1.023404 12 6 0 -1.324916 -0.479833 -0.038918 13 6 0 -2.615117 -0.380111 -0.279987 14 1 0 -0.785509 -1.348244 -0.370304 15 1 0 -3.154535 -1.150438 -0.797646 16 1 0 -3.187857 0.474633 0.030875 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3720727 1.9579356 1.7376871 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 219.2010621846 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.689615682 A.U. after 8 cycles Convg = 0.8330D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050508 -0.000016378 0.000035465 2 6 -0.000043771 -0.000042747 -0.000041848 3 1 -0.000003225 0.000011783 -0.000011623 4 1 -0.000003723 0.000006458 -0.000012443 5 1 0.000009382 0.000016064 0.000002651 6 1 -0.000003667 0.000001186 0.000002202 7 6 -0.000020861 -0.000038160 -0.000036826 8 6 0.000005818 0.000036796 0.000050111 9 1 0.000008550 -0.000005049 0.000007019 10 1 0.000007399 0.000003461 -0.000013760 11 1 0.000001096 -0.000003481 -0.000006045 12 6 -0.000068447 0.000027955 0.000065292 13 6 0.000085167 -0.000011738 0.000004995 14 1 0.000001588 0.000014874 -0.000014640 15 1 -0.000012719 -0.000000283 -0.000019843 16 1 -0.000013095 -0.000000739 -0.000010706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085167 RMS 0.000027563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000065627 RMS 0.000014682 Search for a local minimum. Step number 11 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 6 7 8 9 10 11 DE= -2.76D-07 DEPred=-2.76D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 6.55D-03 DXMaxT set to 1.23D+00 ITU= 0 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00158 0.00249 0.00620 0.01379 0.01767 Eigenvalues --- 0.02689 0.02796 0.03426 0.03661 0.04223 Eigenvalues --- 0.04432 0.05273 0.05326 0.09155 0.09804 Eigenvalues --- 0.13020 0.14228 0.15110 0.15992 0.16026 Eigenvalues --- 0.16049 0.16136 0.16442 0.20819 0.21790 Eigenvalues --- 0.23094 0.25569 0.28032 0.29244 0.35079 Eigenvalues --- 0.36598 0.37186 0.37228 0.37230 0.37235 Eigenvalues --- 0.37249 0.37256 0.37364 0.37651 0.38829 Eigenvalues --- 0.54482 0.70382 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.26175694D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88629 0.25950 -0.12006 -0.01441 -0.01132 Iteration 1 RMS(Cart)= 0.00083256 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92117 -0.00004 0.00009 -0.00011 -0.00002 2.92115 R2 2.05619 -0.00001 -0.00001 -0.00001 -0.00002 2.05617 R3 2.05157 0.00001 -0.00005 0.00006 0.00001 2.05158 R4 2.86410 -0.00001 0.00002 -0.00003 0.00000 2.86410 R5 2.05110 0.00000 -0.00005 0.00005 0.00001 2.05111 R6 2.04938 0.00000 -0.00002 0.00002 0.00000 2.04938 R7 2.85472 0.00001 0.00004 -0.00004 0.00000 2.85472 R8 2.48808 0.00005 -0.00002 0.00007 0.00005 2.48813 R9 2.03492 -0.00001 0.00001 -0.00004 -0.00003 2.03489 R10 2.02843 0.00000 0.00000 -0.00001 -0.00001 2.02842 R11 2.02720 0.00000 0.00001 -0.00002 -0.00001 2.02718 R12 2.48747 0.00007 0.00002 0.00004 0.00006 2.48753 R13 2.03083 0.00001 -0.00003 0.00003 0.00001 2.03084 R14 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 R15 2.03113 -0.00001 0.00000 0.00000 -0.00001 2.03112 A1 1.90172 0.00001 -0.00001 0.00004 0.00003 1.90175 A2 1.89333 0.00001 -0.00006 0.00004 -0.00002 1.89331 A3 2.02189 -0.00002 -0.00005 0.00004 -0.00001 2.02188 A4 1.85965 0.00000 0.00005 -0.00001 0.00004 1.85969 A5 1.88199 0.00000 0.00004 -0.00004 0.00000 1.88199 A6 1.89875 0.00000 0.00004 -0.00007 -0.00003 1.89872 A7 1.91074 0.00002 -0.00007 0.00011 0.00003 1.91077 A8 1.89663 0.00000 0.00001 -0.00006 -0.00006 1.89658 A9 1.95433 -0.00001 -0.00002 0.00004 0.00002 1.95435 A10 1.86896 0.00000 0.00003 0.00001 0.00004 1.86901 A11 1.92480 -0.00002 0.00006 -0.00014 -0.00008 1.92472 A12 1.90618 0.00001 0.00000 0.00003 0.00004 1.90621 A13 2.22050 -0.00001 -0.00006 0.00000 -0.00006 2.22044 A14 1.99247 0.00000 0.00005 -0.00001 0.00004 1.99251 A15 2.06988 0.00001 0.00001 0.00002 0.00003 2.06991 A16 2.11419 0.00000 -0.00001 0.00001 0.00000 2.11419 A17 2.14560 0.00000 -0.00003 0.00000 -0.00002 2.14558 A18 2.02339 0.00001 0.00004 -0.00001 0.00002 2.02341 A19 2.16983 -0.00001 -0.00003 -0.00003 -0.00006 2.16976 A20 2.02261 0.00002 0.00004 0.00006 0.00009 2.02270 A21 2.09061 -0.00001 0.00000 -0.00004 -0.00004 2.09057 A22 2.12525 0.00000 0.00001 -0.00002 -0.00001 2.12524 A23 2.12889 0.00000 -0.00003 0.00002 -0.00001 2.12888 A24 2.02904 0.00001 0.00002 0.00000 0.00002 2.02906 D1 -1.22506 0.00000 0.00038 -0.00017 0.00021 -1.22485 D2 0.81072 0.00000 0.00038 -0.00013 0.00025 0.81097 D3 2.91783 0.00001 0.00037 -0.00010 0.00027 2.91810 D4 3.04019 -0.00001 0.00036 -0.00020 0.00016 3.04034 D5 -1.20722 0.00000 0.00036 -0.00016 0.00020 -1.20703 D6 0.89988 0.00000 0.00035 -0.00013 0.00022 0.90010 D7 0.89983 0.00000 0.00038 -0.00016 0.00022 0.90005 D8 2.93561 0.00001 0.00038 -0.00012 0.00026 2.93587 D9 -1.24047 0.00001 0.00037 -0.00009 0.00028 -1.24019 D10 -0.24953 0.00001 -0.00055 0.00142 0.00087 -0.24866 D11 2.92073 0.00000 -0.00046 0.00106 0.00060 2.92133 D12 1.88584 0.00001 -0.00057 0.00147 0.00090 1.88674 D13 -1.22708 0.00000 -0.00048 0.00111 0.00063 -1.22645 D14 -2.38702 0.00001 -0.00047 0.00140 0.00093 -2.38609 D15 0.78324 0.00000 -0.00038 0.00104 0.00066 0.78390 D16 -2.11623 0.00001 -0.00006 0.00155 0.00149 -2.11474 D17 1.00716 0.00000 -0.00020 0.00087 0.00067 1.00783 D18 2.03467 0.00001 0.00001 0.00148 0.00149 2.03615 D19 -1.12513 -0.00001 -0.00013 0.00080 0.00066 -1.12447 D20 -0.01467 0.00001 -0.00006 0.00152 0.00146 -0.01321 D21 3.10872 0.00000 -0.00020 0.00084 0.00063 3.10936 D22 -3.11402 -0.00002 0.00000 -0.00039 -0.00039 -3.11441 D23 0.02462 0.00000 0.00009 -0.00023 -0.00014 0.02448 D24 -0.00221 -0.00001 -0.00009 -0.00002 -0.00011 -0.00233 D25 3.13642 0.00001 0.00000 0.00014 0.00014 3.13656 D26 3.12998 -0.00003 -0.00022 -0.00073 -0.00095 3.12903 D27 -0.01334 0.00001 0.00007 -0.00019 -0.00012 -0.01345 D28 0.00725 -0.00001 -0.00007 -0.00002 -0.00009 0.00716 D29 -3.13606 0.00002 0.00022 0.00052 0.00074 -3.13532 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003577 0.001800 NO RMS Displacement 0.000833 0.001200 YES Predicted change in Energy=-7.581011D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.833758 -0.950454 -0.252558 2 6 0 0.476618 -0.804223 0.554313 3 1 0 -1.324317 -1.878160 0.034889 4 1 0 -0.581445 -1.046915 -1.304063 5 1 0 0.240646 -0.604031 1.594664 6 1 0 1.009788 -1.748122 0.524448 7 6 0 -1.837228 0.174060 -0.092508 8 6 0 -1.841440 1.112275 0.831252 9 1 0 -2.634639 0.159526 -0.816011 10 1 0 -2.618586 1.851801 0.867662 11 1 0 -1.084784 1.189249 1.587769 12 6 0 1.363499 0.285604 -0.000472 13 6 0 2.592834 0.094881 -0.430729 14 1 0 0.926954 1.266393 -0.049499 15 1 0 3.183535 0.898292 -0.828158 16 1 0 3.061845 -0.871833 -0.403541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545804 0.000000 3 H 1.088077 2.160210 0.000000 4 H 1.085647 2.152198 1.742303 0.000000 5 H 2.164851 1.085398 2.550571 3.045422 0.000000 6 H 2.153759 1.084485 2.388436 2.523324 1.745247 7 C 1.515619 2.594090 2.119178 2.129704 2.787388 8 C 2.538684 3.020439 3.137564 3.287744 2.804208 9 H 2.189224 3.533627 2.567710 2.430905 3.829051 10 H 3.506156 4.090591 4.035003 4.155585 3.838599 11 H 2.833398 2.734948 3.446419 3.690050 2.229947 12 C 2.533639 1.510652 3.450722 2.694024 2.143994 13 C 3.586921 2.501413 4.410642 3.484603 3.181743 14 H 2.838265 2.203371 3.868275 3.033248 2.583172 15 H 4.459577 3.483846 5.364165 4.264433 4.097273 16 H 3.899321 2.757799 4.521431 3.757014 3.467522 6 7 8 9 10 6 H 0.000000 7 C 3.490118 0.000000 8 C 4.050370 1.316661 0.000000 9 H 4.326407 1.076815 2.061643 0.000000 10 H 5.122727 2.085008 1.073396 2.387217 0.000000 11 H 3.761121 2.102406 1.072740 3.039825 1.819361 12 C 2.129952 3.203992 3.412738 4.082414 4.366191 13 C 2.610567 4.443660 4.721279 5.242050 5.650795 14 H 3.069785 2.972498 2.909206 3.807577 3.708738 15 H 3.682150 5.125793 5.296206 5.864901 6.119607 16 H 2.416606 5.019119 5.431722 5.803771 6.426619 11 12 13 14 15 11 H 0.000000 12 C 3.055024 0.000000 13 C 4.335534 1.316344 0.000000 14 H 2.594935 1.074672 2.071940 0.000000 15 H 4.913238 2.091168 1.073474 2.415360 0.000000 16 H 5.040626 2.094399 1.074824 3.042222 1.824404 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656003 1.090770 -0.206532 2 6 0 -0.506999 0.573854 0.670814 3 1 0 1.067054 1.990969 0.245784 4 1 0 0.254694 1.384990 -1.171424 5 1 0 -0.110941 0.179893 1.601417 6 1 0 -1.147690 1.410768 0.926150 7 6 0 1.798344 0.119746 -0.428496 8 6 0 2.038411 -0.992425 0.234106 9 1 0 2.483603 0.415373 -1.204740 10 1 0 2.895704 -1.598117 0.009687 11 1 0 1.405111 -1.349647 1.022836 12 6 0 -1.324670 -0.480178 -0.038057 13 6 0 -2.614630 -0.380116 -0.280449 14 1 0 -0.785275 -1.348948 -0.368530 15 1 0 -3.153780 -1.150462 -0.798360 16 1 0 -3.187232 0.475274 0.028873 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3696023 1.9585442 1.7380832 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 219.2072672079 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.689615736 A.U. after 8 cycles Convg = 0.4421D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038616 0.000001669 0.000031756 2 6 -0.000033702 -0.000026092 -0.000002735 3 1 -0.000000210 0.000002683 -0.000009873 4 1 -0.000005667 0.000003760 -0.000010932 5 1 -0.000000214 0.000001847 0.000003099 6 1 0.000002417 0.000005112 0.000004511 7 6 0.000002368 -0.000001291 -0.000004168 8 6 0.000004213 0.000017644 0.000010126 9 1 -0.000000165 -0.000007829 0.000001730 10 1 -0.000001394 -0.000002715 -0.000005527 11 1 -0.000002525 -0.000005498 0.000000794 12 6 -0.000040589 0.000003696 -0.000020044 13 6 0.000029000 -0.000010836 -0.000028950 14 1 0.000011345 0.000010548 0.000009130 15 1 -0.000000809 0.000004517 0.000009513 16 1 -0.000002684 0.000002788 0.000011572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040589 RMS 0.000014218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000037925 RMS 0.000008055 Search for a local minimum. Step number 12 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 6 7 8 9 10 11 12 DE= -5.46D-08 DEPred=-7.58D-08 R= 7.20D-01 Trust test= 7.20D-01 RLast= 3.70D-03 DXMaxT set to 1.23D+00 ITU= 0 0 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00159 0.00216 0.00671 0.01559 0.01756 Eigenvalues --- 0.02681 0.02843 0.03631 0.04077 0.04432 Eigenvalues --- 0.04678 0.05304 0.05363 0.09124 0.09776 Eigenvalues --- 0.13134 0.14331 0.14789 0.15986 0.16026 Eigenvalues --- 0.16034 0.16138 0.16463 0.20702 0.21625 Eigenvalues --- 0.23610 0.25722 0.28299 0.28844 0.34683 Eigenvalues --- 0.36569 0.37192 0.37229 0.37230 0.37235 Eigenvalues --- 0.37240 0.37271 0.37357 0.37418 0.38447 Eigenvalues --- 0.54539 0.68739 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-9.65264307D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.92510 0.16753 -0.17977 0.07779 0.00936 Iteration 1 RMS(Cart)= 0.00028730 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92115 -0.00004 -0.00002 -0.00011 -0.00013 2.92102 R2 2.05617 0.00000 0.00000 -0.00001 -0.00001 2.05616 R3 2.05158 0.00001 0.00001 0.00001 0.00002 2.05160 R4 2.86410 0.00000 0.00001 -0.00001 0.00000 2.86410 R5 2.05111 0.00000 0.00001 0.00000 0.00001 2.05111 R6 2.04938 0.00000 0.00000 -0.00001 -0.00001 2.04937 R7 2.85472 0.00001 -0.00002 0.00008 0.00005 2.85477 R8 2.48813 0.00001 0.00002 -0.00001 0.00001 2.48814 R9 2.03489 0.00000 -0.00001 0.00000 -0.00001 2.03488 R10 2.02842 0.00000 0.00000 0.00000 0.00000 2.02842 R11 2.02718 0.00000 -0.00001 0.00000 -0.00001 2.02718 R12 2.48753 0.00003 0.00000 0.00004 0.00004 2.48757 R13 2.03084 0.00000 0.00001 0.00000 0.00001 2.03085 R14 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 R15 2.03112 0.00000 0.00000 -0.00001 -0.00001 2.03111 A1 1.90175 0.00000 -0.00001 0.00009 0.00008 1.90183 A2 1.89331 0.00001 0.00002 0.00000 0.00002 1.89333 A3 2.02188 0.00000 0.00002 -0.00001 0.00001 2.02189 A4 1.85969 0.00000 0.00000 -0.00003 -0.00003 1.85967 A5 1.88199 0.00000 0.00000 -0.00001 0.00000 1.88199 A6 1.89872 -0.00001 -0.00003 -0.00006 -0.00009 1.89863 A7 1.91077 0.00000 0.00005 -0.00004 0.00001 1.91079 A8 1.89658 0.00001 -0.00001 0.00007 0.00006 1.89663 A9 1.95435 -0.00002 -0.00002 -0.00002 -0.00005 1.95431 A10 1.86901 0.00000 0.00001 0.00000 0.00000 1.86901 A11 1.92472 0.00001 -0.00003 0.00003 0.00000 1.92472 A12 1.90621 0.00000 0.00001 -0.00003 -0.00002 1.90619 A13 2.22044 0.00001 0.00003 0.00001 0.00003 2.22047 A14 1.99251 -0.00001 -0.00002 -0.00002 -0.00004 1.99247 A15 2.06991 0.00000 -0.00001 0.00002 0.00001 2.06991 A16 2.11419 -0.00001 -0.00001 -0.00003 -0.00004 2.11415 A17 2.14558 0.00000 0.00001 -0.00002 0.00000 2.14557 A18 2.02341 0.00001 -0.00001 0.00005 0.00004 2.02346 A19 2.16976 -0.00001 -0.00001 -0.00002 -0.00003 2.16973 A20 2.02270 0.00001 0.00001 0.00008 0.00009 2.02278 A21 2.09057 -0.00001 0.00000 -0.00005 -0.00005 2.09052 A22 2.12524 0.00000 -0.00001 -0.00001 -0.00002 2.12522 A23 2.12888 0.00000 0.00000 -0.00004 -0.00003 2.12885 A24 2.02906 0.00001 0.00001 0.00004 0.00005 2.02911 D1 -1.22485 0.00000 -0.00017 -0.00025 -0.00042 -1.22526 D2 0.81097 0.00000 -0.00014 -0.00024 -0.00037 0.81060 D3 2.91810 0.00000 -0.00015 -0.00025 -0.00039 2.91770 D4 3.04034 0.00000 -0.00017 -0.00027 -0.00044 3.03990 D5 -1.20703 0.00000 -0.00014 -0.00026 -0.00040 -1.20742 D6 0.90010 0.00000 -0.00015 -0.00027 -0.00042 0.89968 D7 0.90005 0.00000 -0.00016 -0.00019 -0.00035 0.89970 D8 2.93587 0.00000 -0.00013 -0.00018 -0.00031 2.93556 D9 -1.24019 0.00000 -0.00014 -0.00019 -0.00033 -1.24051 D10 -0.24866 0.00000 0.00000 0.00057 0.00057 -0.24809 D11 2.92133 0.00000 0.00004 0.00059 0.00063 2.92196 D12 1.88674 0.00000 0.00000 0.00068 0.00068 1.88743 D13 -1.22645 0.00001 0.00004 0.00070 0.00074 -1.22571 D14 -2.38609 0.00000 -0.00001 0.00062 0.00060 -2.38548 D15 0.78390 0.00000 0.00002 0.00064 0.00066 0.78456 D16 -2.11474 0.00000 0.00028 -0.00010 0.00018 -2.11456 D17 1.00783 0.00000 0.00039 0.00014 0.00053 1.00836 D18 2.03615 0.00000 0.00025 -0.00006 0.00019 2.03635 D19 -1.12447 0.00001 0.00036 0.00018 0.00054 -1.12392 D20 -0.01321 0.00000 0.00026 -0.00006 0.00020 -0.01301 D21 3.10936 0.00001 0.00036 0.00019 0.00055 3.10991 D22 -3.11441 0.00000 0.00012 -0.00019 -0.00007 -3.11448 D23 0.02448 0.00000 -0.00002 -0.00009 -0.00011 0.02438 D24 -0.00233 0.00000 0.00009 -0.00021 -0.00013 -0.00246 D25 3.13656 0.00000 -0.00005 -0.00011 -0.00017 3.13640 D26 3.12903 0.00001 0.00015 0.00011 0.00026 3.12929 D27 -0.01345 0.00000 -0.00011 0.00017 0.00005 -0.01340 D28 0.00716 0.00000 0.00004 -0.00014 -0.00010 0.00706 D29 -3.13532 -0.00001 -0.00022 -0.00009 -0.00031 -3.13564 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000904 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-1.755180D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5458 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0881 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0856 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5156 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0854 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0845 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5107 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3167 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0768 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0727 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3163 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0747 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.9623 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4787 -DE/DX = 0.0 ! ! A3 A(2,1,7) 115.8452 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.5526 -DE/DX = 0.0 ! ! A5 A(3,1,7) 107.8302 -DE/DX = 0.0 ! ! A6 A(4,1,7) 108.7886 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.4792 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.6658 -DE/DX = 0.0 ! ! A9 A(1,2,12) 111.9763 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.0863 -DE/DX = 0.0 ! ! A11 A(5,2,12) 110.2784 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.218 -DE/DX = 0.0 ! ! A13 A(1,7,8) 127.2216 -DE/DX = 0.0 ! ! A14 A(1,7,9) 114.1625 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.5968 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.1343 -DE/DX = 0.0 ! ! A17 A(7,8,11) 122.9325 -DE/DX = 0.0 ! ! A18 A(10,8,11) 115.933 -DE/DX = 0.0 ! ! A19 A(2,12,13) 124.3183 -DE/DX = 0.0 ! ! A20 A(2,12,14) 115.8921 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7807 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.7674 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.9761 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2566 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -70.1786 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 46.4651 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 167.1946 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 174.1988 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -69.1575 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) 51.5719 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) 51.5693 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 168.213 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) -71.0575 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -14.247 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 167.3801 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 108.1024 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -70.2706 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -136.7127 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 44.9143 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) -121.1655 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) 57.7443 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) 116.663 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) -64.4272 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) -0.7569 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) 178.153 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) -178.4427 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) 1.4027 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.1335 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.7119 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) 179.2802 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) -0.7708 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.4101 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.6409 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.833758 -0.950454 -0.252558 2 6 0 0.476618 -0.804223 0.554313 3 1 0 -1.324317 -1.878160 0.034889 4 1 0 -0.581445 -1.046915 -1.304063 5 1 0 0.240646 -0.604031 1.594664 6 1 0 1.009788 -1.748122 0.524448 7 6 0 -1.837228 0.174060 -0.092508 8 6 0 -1.841440 1.112275 0.831252 9 1 0 -2.634639 0.159526 -0.816011 10 1 0 -2.618586 1.851801 0.867662 11 1 0 -1.084784 1.189249 1.587769 12 6 0 1.363499 0.285604 -0.000472 13 6 0 2.592834 0.094881 -0.430729 14 1 0 0.926954 1.266393 -0.049499 15 1 0 3.183535 0.898292 -0.828158 16 1 0 3.061845 -0.871833 -0.403541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545804 0.000000 3 H 1.088077 2.160210 0.000000 4 H 1.085647 2.152198 1.742303 0.000000 5 H 2.164851 1.085398 2.550571 3.045422 0.000000 6 H 2.153759 1.084485 2.388436 2.523324 1.745247 7 C 1.515619 2.594090 2.119178 2.129704 2.787388 8 C 2.538684 3.020439 3.137564 3.287744 2.804208 9 H 2.189224 3.533627 2.567710 2.430905 3.829051 10 H 3.506156 4.090591 4.035003 4.155585 3.838599 11 H 2.833398 2.734948 3.446419 3.690050 2.229947 12 C 2.533639 1.510652 3.450722 2.694024 2.143994 13 C 3.586921 2.501413 4.410642 3.484603 3.181743 14 H 2.838265 2.203371 3.868275 3.033248 2.583172 15 H 4.459577 3.483846 5.364165 4.264433 4.097273 16 H 3.899321 2.757799 4.521431 3.757014 3.467522 6 7 8 9 10 6 H 0.000000 7 C 3.490118 0.000000 8 C 4.050370 1.316661 0.000000 9 H 4.326407 1.076815 2.061643 0.000000 10 H 5.122727 2.085008 1.073396 2.387217 0.000000 11 H 3.761121 2.102406 1.072740 3.039825 1.819361 12 C 2.129952 3.203992 3.412738 4.082414 4.366191 13 C 2.610567 4.443660 4.721279 5.242050 5.650795 14 H 3.069785 2.972498 2.909206 3.807577 3.708738 15 H 3.682150 5.125793 5.296206 5.864901 6.119607 16 H 2.416606 5.019119 5.431722 5.803771 6.426619 11 12 13 14 15 11 H 0.000000 12 C 3.055024 0.000000 13 C 4.335534 1.316344 0.000000 14 H 2.594935 1.074672 2.071940 0.000000 15 H 4.913238 2.091168 1.073474 2.415360 0.000000 16 H 5.040626 2.094399 1.074824 3.042222 1.824404 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656003 1.090770 -0.206532 2 6 0 -0.506999 0.573854 0.670814 3 1 0 1.067054 1.990969 0.245784 4 1 0 0.254694 1.384990 -1.171424 5 1 0 -0.110941 0.179893 1.601417 6 1 0 -1.147690 1.410768 0.926150 7 6 0 1.798344 0.119746 -0.428496 8 6 0 2.038411 -0.992425 0.234106 9 1 0 2.483603 0.415373 -1.204740 10 1 0 2.895704 -1.598117 0.009687 11 1 0 1.405111 -1.349647 1.022836 12 6 0 -1.324670 -0.480178 -0.038057 13 6 0 -2.614630 -0.380116 -0.280449 14 1 0 -0.785275 -1.348948 -0.368530 15 1 0 -3.153780 -1.150462 -0.798360 16 1 0 -3.187232 0.475274 0.028873 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3696023 1.9585442 1.7380832 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17557 -11.17041 -11.16843 -11.16731 -11.15740 Alpha occ. eigenvalues -- -11.15442 -1.10015 -1.04827 -0.97539 -0.87752 Alpha occ. eigenvalues -- -0.76371 -0.73676 -0.66512 -0.62566 -0.60943 Alpha occ. eigenvalues -- -0.59612 -0.55350 -0.52491 -0.50017 -0.47583 Alpha occ. eigenvalues -- -0.46444 -0.36535 -0.35641 Alpha virt. eigenvalues -- 0.18845 0.19533 0.27459 0.29111 0.30968 Alpha virt. eigenvalues -- 0.32085 0.33600 0.35593 0.37047 0.38339 Alpha virt. eigenvalues -- 0.38584 0.40855 0.41996 0.51301 0.51742 Alpha virt. eigenvalues -- 0.59881 0.62280 0.84389 0.91479 0.93317 Alpha virt. eigenvalues -- 0.96472 0.98612 1.01179 1.03127 1.05963 Alpha virt. eigenvalues -- 1.07263 1.10383 1.11517 1.12185 1.13777 Alpha virt. eigenvalues -- 1.18126 1.20420 1.30084 1.33295 1.33920 Alpha virt. eigenvalues -- 1.37844 1.39154 1.39468 1.40809 1.43767 Alpha virt. eigenvalues -- 1.45595 1.47229 1.59942 1.64419 1.66547 Alpha virt. eigenvalues -- 1.73586 1.75845 1.99738 2.06052 2.29483 Alpha virt. eigenvalues -- 2.54702 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452366 0.254626 0.384876 0.381809 -0.046592 -0.039842 2 C 0.254626 5.435298 -0.039099 -0.042945 0.384664 0.396040 3 H 0.384876 -0.039099 0.502873 -0.026775 -0.000847 -0.002521 4 H 0.381809 -0.042945 -0.026775 0.505603 0.003360 -0.000660 5 H -0.046592 0.384664 -0.000847 0.003360 0.507678 -0.023896 6 H -0.039842 0.396040 -0.002521 -0.000660 -0.023896 0.491233 7 C 0.264590 -0.071672 -0.049784 -0.047577 -0.002213 0.003142 8 C -0.069950 -0.004266 -0.000079 0.001863 0.000828 -0.000040 9 H -0.040830 0.002175 0.000129 -0.001427 0.000005 -0.000028 10 H 0.002439 0.000041 -0.000059 -0.000046 -0.000023 0.000000 11 H -0.002592 -0.000063 0.000066 0.000039 0.001449 0.000021 12 C -0.092458 0.270644 0.003913 -0.001030 -0.047951 -0.051089 13 C 0.000545 -0.080308 -0.000017 0.000798 0.000435 0.001764 14 H -0.001416 -0.037771 0.000018 0.000056 -0.000476 0.002105 15 H -0.000075 0.002684 0.000001 -0.000012 -0.000063 0.000067 16 H 0.000034 -0.001778 -0.000002 0.000054 0.000082 0.002423 7 8 9 10 11 12 1 C 0.264590 -0.069950 -0.040830 0.002439 -0.002592 -0.092458 2 C -0.071672 -0.004266 0.002175 0.000041 -0.000063 0.270644 3 H -0.049784 -0.000079 0.000129 -0.000059 0.000066 0.003913 4 H -0.047577 0.001863 -0.001427 -0.000046 0.000039 -0.001030 5 H -0.002213 0.000828 0.000005 -0.000023 0.001449 -0.047951 6 H 0.003142 -0.000040 -0.000028 0.000000 0.000021 -0.051089 7 C 5.257865 0.543298 0.403746 -0.051103 -0.051212 0.001981 8 C 0.543298 5.213222 -0.045094 0.397766 0.398279 -0.000784 9 H 0.403746 -0.045094 0.460154 -0.002686 0.002263 -0.000077 10 H -0.051103 0.397766 -0.002686 0.463659 -0.022117 -0.000007 11 H -0.051212 0.398279 0.002263 -0.022117 0.465372 -0.000087 12 C 0.001981 -0.000784 -0.000077 -0.000007 -0.000087 5.292465 13 C 0.000150 0.000082 0.000000 0.000000 0.000026 0.543256 14 H 0.002490 0.001917 -0.000002 0.000035 0.000118 0.396216 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051675 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054723 13 14 15 16 1 C 0.000545 -0.001416 -0.000075 0.000034 2 C -0.080308 -0.037771 0.002684 -0.001778 3 H -0.000017 0.000018 0.000001 -0.000002 4 H 0.000798 0.000056 -0.000012 0.000054 5 H 0.000435 -0.000476 -0.000063 0.000082 6 H 0.001764 0.002105 0.000067 0.002423 7 C 0.000150 0.002490 0.000001 -0.000001 8 C 0.000082 0.001917 0.000000 0.000000 9 H 0.000000 -0.000002 0.000000 0.000000 10 H 0.000000 0.000035 0.000000 0.000000 11 H 0.000026 0.000118 0.000000 0.000000 12 C 0.543256 0.396216 -0.051675 -0.054723 13 C 5.197621 -0.039344 0.396615 0.399623 14 H -0.039344 0.440907 -0.001927 0.002183 15 H 0.396615 -0.001927 0.467619 -0.021931 16 H 0.399623 0.002183 -0.021931 0.472495 Mulliken atomic charges: 1 1 C -0.447527 2 C -0.468270 3 H 0.227308 4 H 0.226890 5 H 0.223559 6 H 0.221281 7 C -0.203702 8 C -0.437042 9 H 0.221671 10 H 0.212102 11 H 0.208440 12 C -0.208594 13 C -0.421247 14 H 0.234891 15 H 0.208697 16 H 0.201542 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006671 2 C -0.023430 7 C 0.017969 8 C -0.016500 12 C 0.026297 13 C -0.011008 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 750.6083 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2282 Y= 0.3784 Z= -0.0429 Tot= 0.4440 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7202 YY= -37.6422 ZZ= -40.0104 XY= -0.8794 XZ= -0.6978 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0707 YY= 1.1487 ZZ= -1.2195 XY= -0.8794 XZ= -0.6978 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4540 YYY= 0.5172 ZZZ= 0.6881 XYY= 1.0243 XXY= -1.1211 XXZ= -6.7557 XZZ= 2.3407 YZZ= 0.7186 YYZ= 0.3012 XYZ= -4.2522 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.0794 YYYY= -195.5464 ZZZZ= -100.8920 XXXY= -13.6722 XXXZ= -6.6346 YYYX= -2.3394 YYYZ= 2.2315 ZZZX= -2.7141 ZZZY= -2.5340 XXYY= -146.2644 XXZZ= -145.7428 YYZZ= -49.1515 XXYZ= 6.1537 YYXZ= 3.9371 ZZXY= 1.4491 N-N= 2.192072672079D+02 E-N=-9.766023051107D+02 KE= 2.312730898458D+02 1|1|UNPC-CHWS-267|FOpt|RHF|3-21G|C6H10|LKR09|08-Dec-2011|0||# opt hf/3 -21g geom=connectivity||Gauche 5 optimisation||0,1|C,-0.8337583379,-0. 9504536434,-0.252558003|C,0.4766182118,-0.8042233424,0.5543131809|H,-1 .3243172393,-1.8781596804,0.0348888827|H,-0.5814447112,-1.0469149174,- 1.3040627119|H,0.2406455786,-0.604031046,1.5946640083|H,1.0097878972,- 1.7481223583,0.5244480355|C,-1.8372280831,0.1740604783,-0.0925078476|C ,-1.8414396392,1.1122751017,0.8312519945|H,-2.6346385743,0.1595257455, -0.8160107645|H,-2.6185855176,1.8518005496,0.8676623726|H,-1.084784082 4,1.189248613,1.5877691796|C,1.36349896,0.2856043102,-0.0004716558|C,2 .5928342208,0.0948807339,-0.4307294528|H,0.9269542283,1.2663927607,-0. 0494985671|H,3.1835351203,0.8982922406,-0.8281583054|H,3.0618451681,-0 .8718329556,-0.403541186||Version=IA32W-G09RevB.01|State=1-A|HF=-231.6 896157|RMSD=4.421e-009|RMSF=1.422e-005|Dipole=-0.1119962,-0.1285535,-0 .0379733|Quadrupole=-0.0248744,0.9188158,-0.8939414,-0.6005153,0.28371 76,0.4588951|PG=C01 [X(C6H10)]||@ CHINESE FORTUNE COOKIE OF JAN 1 1967 SAY.... ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 08 17:53:55 2011.